(3S,4S)-4-cyclopropyl-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 401573
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(c2ccc(cc2)OC)CC1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-25-17-6-4-15(5-7-17)21-10-8-16(9-11-21)22-12-18(14-2-3-14)19(13-22)20(23)24/h4-7,14,16,18-19H,2-3,8-13H2,1H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: LLMJBTDESYUGLO-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.5102382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39405525
• LogD (pH = 7.4): -0.36363375
• Log P: -0.36376703
• 摩尔折射率: 97.8468 cm^3
• 极化性: 37.777752 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5