2-[(3S,4R)-3-cyclopropyl-4-(3-phenylpropanamido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 864360
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2ccccc2)C1)C1CC1)CC(=O)O
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O3/c21-17(9-6-13-4-2-1-3-5-13)19-16-11-20(12-18(22)23)10-15(16)14-7-8-14/h1-5,14-16H,6-12H2,(H,19,21)(H,22,23)/t15-,16+/m1/s1
• InChIKey: VXNSCWZFCGCMPA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-(3-phenylpropanamido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-cyclopropyl-4-(3-phenylpropanamido)pyrrolidin-1-yl]acetic acid
• 别名: {(3S*,4R*)-3-cyclopropyl-4-[(3-phenylpropanoyl)amino]-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.6336572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0646849
• LogD (pH = 7.4): -1.0686463
• Log P: -1.0647559
• 摩尔折射率: 87.1196 cm^3
• 极化性: 34.21912 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -5.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7