(3S,4S)-4-cyclopropyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 711746
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c24-20(23-13-18(16-8-9-16)19(14-23)21(25)26)17-6-4-15(5-7-17)12-22-10-2-1-3-11-22/h4-7,16,18-19H,1-3,8-14H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: KSYDFWJGFVWHIR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7461946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25553137
• LogD (pH = 7.4): -0.25940356
• Log P: -0.2515223
• 摩尔折射率: 101.0604 cm^3
• 极化性: 38.791615 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5