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

• ChemBase编号: 847150
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1Cc2c(CC1)cccc2)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O3/c22-18(12-20-8-7-13-3-1-2-4-15(13)9-20)21-10-16(14-5-6-14)17(11-21)19(23)24/h1-4,14,16-17H,5-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: HZDJGKJHITWRAI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.050123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1300132
• LogD (pH = 7.4): -1.432259
• Log P: -1.1356449
• 摩尔折射率: 91.0564 cm^3
• 极化性: 35.253742 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4