N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide

• ChemBase编号: 172442
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)[C@H](NC(=O)c2ccc3c(c2)[nH]cc3)c2ccccc2)CCN(CC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1
• InChIKey: VYNKVNDKAOGAAQ-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
• 别名: N-[(1R)-2-[4-(1-Methyl-4-piperidinyl)-1-piperazinyl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide; LY 517717

登记号

• CAS号: 313489-71-3
• PubChem SID: 164228352
• PubChem CID: 9939865

理论计算性质

• Acid pKa: 12.753612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8178725
• LogD (pH = 7.4): 0.3447085
• Log P: 2.075072
• 摩尔折射率: 134.6789 cm^3
• 极化性: 52.877842 Å^3
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - L486750

An orally active factor Xa inhibitor; an anticoagulant. It is a candidate for use in venous thromboembolism prevention in major orthopedic surgery.

参考文献

• Agnelli, G. et al.: J. Thromb. Haemest., 5, 746 (2008)
• Imberti, D. et al.: Pathophysiol. Haemost. Thromb., 36, 217 (2008)