(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 773114
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1CCOCC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1CCOCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O5/c1-4-21(20(25)26)13-17(19(24)22-15-9-11-28-12-10-15)18(23(21)2)14-5-7-16(27-3)8-6-14/h5-8,15,17-18H,4,9-13H2,1-3H3,(H,22,24)(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: ZVMIEBIZVZYGJB-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(tetrahydro-2H-pyran-4-ylamino)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3858625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1063526
• LogD (pH = 7.4): -1.10721
• Log P: -1.1063579
• 摩尔折射率: 104.6226 cm^3
• 极化性: 41.13364 Å^3
• 极化表面积: 88.1 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: 1.37
• LOG S: -5.29
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6