3-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 597639
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@](C3CC3)(CC2)O)C)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C18H24N2O3/c1-11-10-20(8-7-18(11,23)13-5-6-13)17(22)14-9-12-3-2-4-15(12)19-16(14)21/h9,11,13,23H,2-8,10H2,1H3,(H,19,21)/t11-,18+/m1/s1
• InChIKey: UZFKNRHBPRKWMB-ZMZPIMSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25047192
• LogD (pH = 7.4): 0.25036892
• Log P: 0.25047413
• 摩尔折射率: 88.5304 cm^3
• 极化性: 33.537987 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.96
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2