2-({3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 505644
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H25N3O4/c22-16-12-21(11-15(16)20-7-2-1-3-8-20)18(25)13-5-4-6-14(9-13)19-10-17(23)24/h4-6,9,15-16,19,22H,1-3,7-8,10-12H2,(H,23,24)/t15-,16-/m0/s1
• InChIKey: AFVVUAHHOUWDBP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(3-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.0941422
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.438629
• LogD (pH = 7.4): -2.4278584
• Log P: -2.3866973
• 摩尔折射率: 95.033 cm^3
• 极化性: 35.801174 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.21
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5