[(1R)-2-(3-{methyl[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-(naphthalen-1-yl)-2-oxoethyl]phosphonic acid

• ChemBase编号: 3646
• 分子式: C40H35N2O6P
• 平均质量: 670.689461
• 单一同位素质量: 670.22327348
• SMILES: CN(C1CCN(CC1)C(=O)c1cc2ccccc2cc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)(O)O
• Canonical SMILES: OP(=O)([C@H](c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O
• InChI: InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1
• InChIKey: XUJQPDQURBZEGJ-KXQOOQHDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-2-(3-{methyl[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-(naphthalen-1-yl)-2-oxoethyl]phosphonic acid
• IUPAC传统名: (1R)-2-(3-{methyl[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-(naphthalen-1-yl)-2-oxoethylphosphonic acid
• 别名: 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid

登记号

• PubChem SID: 160967084; 46507882
• PubChem CID: 656932

理论计算性质

JChem

• Acid pKa: 1.5643835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9592512
• LogD (pH = 7.4): 2.8671377
• Log P: 5.075798
• 摩尔折射率: 190.4242 cm^3
• 极化性: 75.92512 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.49
• LOG S: -6.7
• 溶解度: 1.33e-04 g/l

详细说明

DrugBank - DB04016

Drug information: experimental