2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 462575
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-17(2)10-21(8-7-18(17,23)11-24-3)16-13(15(19)22)9-12-5-4-6-14(12)20-16/h9,23H,4-8,10-11H2,1-3H3,(H2,19,22)/t18-/m1/s1
• InChIKey: CQJBHNRRMCRQCV-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.43083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7479252
• LogD (pH = 7.4): 1.3398443
• Log P: 1.3568445
• 摩尔折射率: 93.5957 cm^3
• 极化性: 35.226345 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.93
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 4