(3S,4S)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 861079
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)C)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)12-8-18(9-13(12)15(20)21)14(19)4-6-17-7-5-16-11(17)3/h5,7,10,12-13H,4,6,8-9H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: ULRJYHZPBPKVIG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1717224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8530673
• LogD (pH = 7.4): -1.1856742
• Log P: -0.87466216
• 摩尔折射率: 77.9979 cm^3
• 极化性: 30.199396 Å^3
• 极化表面积: 75.43 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: 0.66
• LOG S: -1.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5