(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 540334
• 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(=O)N2CCCOCC2)[C@@H]1c1ccc(cc1)OC)(C(=O)O)CC)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C[C@@](N1C)(CC)C(=O)O)C(=O)N1CCOCCC1
• InChI: InChI=1S/C21H30N2O5/c1-4-21(20(25)26)14-17(19(24)23-10-5-12-28-13-11-23)18(22(21)2)15-6-8-16(27-3)9-7-15/h6-9,17-18H,4-5,10-14H2,1-3H3,(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: IHIVKZVTYKUIMP-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-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1,4-oxazepan-4-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3929018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0024219
• LogD (pH = 7.4): -1.0031993
• Log P: -1.0024247
• 摩尔折射率: 104.9837 cm^3
• 极化性: 41.13364 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.88
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5