2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 854868
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nc2CCCc2cc1C(=O)O)C
• InChI: InChI=1S/C17H25N3O4S/c1-10(2)13-8-20(9-15(13)19-25(3,23)24)16-12(17(21)22)7-11-5-4-6-14(11)18-16/h7,10,13,15,19H,4-6,8-9H2,1-3H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: NJKUYUADRJCSBO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6619787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4618388
• LogD (pH = 7.4): -0.80805385
• Log P: -0.45629737
• 摩尔折射率: 95.484 cm^3
• 极化性: 36.930267 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4