(1s,4s)-4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 526502
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C17H24N2O2/c18-16-11-19(10-15(16)12-4-2-1-3-5-12)17(21)13-6-8-14(20)9-7-13/h1-5,13-16,20H,6-11,18H2/t13-,14+,15-,16+/m1/s1
• InChIKey: OLEVCGCDVPLNMY-QXSJWSMHSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[(3R*,4S*)-3-amino-4-phenyl-1-pyrrolidinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9936349
• LogD (pH = 7.4): -0.67258775
• Log P: 0.9081931
• 摩尔折射率: 82.1588 cm^3
• 极化性: 32.479984 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.24
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2