(2S,4S)-4-amino-1-({2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 353308
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c(OCC(=O)N2CCC(CC2)C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C20H29N3O4/c1-14-6-8-22(9-7-14)19(24)13-27-18-5-3-2-4-15(18)11-23-12-16(21)10-17(23)20(25)26/h2-5,14,16-17H,6-13,21H2,1H3,(H,25,26)/t16-,17-/m0/s1
• InChIKey: SNUMMAZSMJBWIM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-({2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-({2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.2230011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.647066
• LogD (pH = 7.4): -1.5376252
• Log P: -1.490928
• 摩尔折射率: 101.801 cm^3
• 极化性: 40.112747 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -4.72
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6