(3S,4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 509045
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)C1CCC(CC1)CN
• Canonical SMILES: NCC1CCC(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c20-10-13-6-8-15(9-7-13)18(22)21-11-16(17(12-21)19(23)24)14-4-2-1-3-5-14/h1-5,13,15-17H,6-12,20H2,(H,23,24)/t13?,15?,16-,17+/m0/s1
• InChIKey: DUMNBFRBRJZLAW-MHVXSEJMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[4-(aminomethyl)cyclohexyl]carbonyl}-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.147818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64294505
• LogD (pH = 7.4): -0.62813556
• Log P: -0.6280666
• 摩尔折射率: 91.7128 cm^3
• 极化性: 36.05771 Å^3
• 极化表面积: 83.63 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.16
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 4