(2S,4S)-N,N-diethyl-4-(3-hydroxybenzamido)-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 649976
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(O)ccc2)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H27N3O5/c1-4-21(5-2)19(26)16-10-14(11-22(16)17(24)12-27-3)20-18(25)13-7-6-8-15(23)9-13/h6-9,14,16,23H,4-5,10-12H2,1-3H3,(H,20,25)/t14-,16-/m0/s1
• InChIKey: ZUOIUNHSDJGIOC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(3-hydroxybenzamido)-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(3-hydroxybenzamido)-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-[(3-hydroxybenzoyl)amino]-1-(methoxyacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.824294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19262354
• LogD (pH = 7.4): -0.20836197
• Log P: -0.19241893
• 摩尔折射率: 100.267 cm^3
• 极化性: 38.315845 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.77
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7