(3S,4S)-4-cyclopropyl-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 791846
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C18H21NO5/c1-9-15(16-13(20)3-2-4-14(16)24-9)17(21)19-7-11(10-5-6-10)12(8-19)18(22)23/h10-12H,2-8H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: CCCGOPAMSVMZAF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1974325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22081529
• LogD (pH = 7.4): -1.934901
• Log P: 1.1003017
• 摩尔折射率: 86.339 cm^3
• 极化性: 32.38724 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.47
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3