(3S,4S)-4-cyclopropyl-1-[2-(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 386339
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCC(CC1)c1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-20(23-12-18(17-6-7-17)19(13-23)21(25)26)14-22-10-8-16(9-11-22)15-4-2-1-3-5-15/h1-5,16-19H,6-14H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: JACFSNPEKOCYJT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(4-phenyl-1-piperidinyl)acetyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.150324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7087839
• LogD (pH = 7.4): -0.797897
• Log P: -0.7013302
• 摩尔折射率: 99.9198 cm^3
• 极化性: 38.936214 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5