(2S,4S)-N-ethyl-1-hexanoyl-4-(4-hydroxybenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 764339
• 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)NCC)C[C@H](NC(=O)c2ccc(cc2)O)C1)C(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C20H29N3O4/c1-3-5-6-7-18(25)23-13-15(12-17(23)20(27)21-4-2)22-19(26)14-8-10-16(24)11-9-14/h8-11,15,17,24H,3-7,12-13H2,1-2H3,(H,21,27)(H,22,26)/t15-,17-/m0/s1
• InChIKey: CVQDLVJRJXTRJO-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.474597
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4350028
• LogD (pH = 7.4): 1.4005785
• Log P: 1.4354604
• 摩尔折射率: 102.5982 cm^3
• 极化性: 39.42415 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.83
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8