(3S,4S)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 365506
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O5/c19-15(20)12-7-18(6-11(12)9-1-2-9)16(21)17-10-3-4-13-14(5-10)23-8-22-13/h3-5,9,11-12H,1-2,6-8H2,(H,17,21)(H,19,20)/t11-,12+/m0/s1
• InChIKey: FFOITYHUCISQAJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1,3-benzodioxol-5-ylamino)carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7781854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35798734
• LogD (pH = 7.4): -1.906985
• Log P: 1.3652804
• 摩尔折射率: 80.6039 cm^3
• 极化性: 30.861515 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 1.57
• LOG S: -2.86
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3