(3S,4S)-4-cyclopropyl-1-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 659820
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCC(=O)N1Cc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c23-19(22-10-7-14-3-1-2-4-16(14)11-22)8-9-21-12-17(15-5-6-15)18(13-21)20(24)25/h1-4,15,17-18H,5-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: XMQMYMYATSGHMU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4186847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0064976
• LogD (pH = 7.4): -1.0039898
• Log P: -1.0037842
• 摩尔折射率: 95.7558 cm^3
• 极化性: 37.167603 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: 2.49
• LOG S: -3.82
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5