N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 437766
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cc2c(nc1)CCC2)C1CC1)C
• Canonical SMILES: O=C(c1cnc2c(c1)CCC2)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-24(22,23)20-9-14(11-5-6-11)16(10-20)19-17(21)13-7-12-3-2-4-15(12)18-8-13/h7-8,11,14,16H,2-6,9-10H2,1H3,(H,19,21)/t14-,16+/m1/s1
• InChIKey: SNDZHPLUWGXLQY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10417322
• LogD (pH = 7.4): 0.14688137
• Log P: 0.14745621
• 摩尔折射率: 90.5553 cm^3
• 极化性: 35.543568 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.19
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3