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

• ChemBase编号: 343325
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O3/c1-18(2)13-5-3-4-12(8-13)16(20)19-9-14(11-6-7-11)15(10-19)17(21)22/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: OCRIJARNAQYBDD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.306904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3123474
• LogD (pH = 7.4): -1.3327376
• Log P: 1.1900805
• 摩尔折射率: 84.8043 cm^3
• 极化性: 31.787636 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4