N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2-chloropyridine-3-carboxamide

• ChemBase编号: 227559
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: C(=O)(c1c(nccc1)Cl)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1cccnc1Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H27ClN4O2/c24-21-19(6-3-12-25-21)23(30)27-18-10-8-16(9-11-18)22(29)26-15-17-5-4-14-28-13-2-1-7-20(17)28/h3,6,8-12,17,20H,1-2,4-5,7,13-15H2,(H,26,29)(H,27,30)/t17-,20+/m0/s1
• InChIKey: QXZWCLRZMSZBRE-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2-chloropyridine-3-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2-chloropyridine-3-carboxamide

登记号

• PubChem SID: 164283469
• PubChem CID: 71754688

理论计算性质

• Acid pKa: 10.535296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18260165
• LogD (pH = 7.4): 1.1514874
• Log P: 2.9662466
• 摩尔折射率: 121.2583 cm^3
• 极化性: 45.310413 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds