(3S,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 859028
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)c1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N2O2/c22-19(23)18-13-21(12-17(18)14-6-7-14)16-8-10-20(11-9-16)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,22,23)/t17-,18+/m0/s1
• InChIKey: LNZMSRVZTTVNKF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(1-phenyl-4-piperidinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3637662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2171185
• LogD (pH = 7.4): -0.20570776
• Log P: -0.20584682
• 摩尔折射率: 91.3836 cm^3
• 极化性: 35.25877 Å^3
• 极化表面积: 43.78 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: 2.81
• LOG S: -5.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4