(3S,4R)-4-phenyl-1-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 656116
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)C[C@@H]1CC[C@H](N)CC1)c1ccccc1)C(=O)O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c19-15-8-6-13(7-9-15)10-20-11-16(17(12-20)18(21)22)14-4-2-1-3-5-14/h1-5,13,15-17H,6-12,19H2,(H,21,22)/t13-,15+,16-,17+/m0/s1
• InChIKey: LXWUFXQVPGHNNG-PQEBFOHHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(cis-4-aminocyclohexyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6424599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6607013
• LogD (pH = 7.4): -3.111608
• Log P: -0.74678326
• 摩尔折射率: 87.2536 cm^3
• 极化性: 34.53344 Å^3
• 极化表面积: 66.56 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: 2.16
• LOG S: -5.32
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4