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

• ChemBase编号: 406802
• 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)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H27N3O5/c1-3-21(4-2)19(27)16-11-14(12-22(16)17(25)8-9-23)20-18(26)13-6-5-7-15(24)10-13/h5-7,10,14,16,23-24H,3-4,8-9,11-12H2,1-2H3,(H,20,26)/t14-,16+/m1/s1
• InChIKey: FOFYGSIJXKHFGC-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824294
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5987373
• LogD (pH = 7.4): -0.6144757
• Log P: -0.59853274
• 摩尔折射率: 100.2152 cm^3
• 极化性: 38.246193 Å^3
• 极化表面积: 110.18 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: 3
• Log P: -0.54
• LOG S: -2.22
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 7