N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 379704
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)(CC=C)O
• InChI: InChI=1S/C21H33N3O4/c1-3-10-21(28,11-4-2)16-22-20(27)17-8-9-19(26)24(15-17)14-6-13-23-12-5-7-18(23)25/h3-4,17,28H,1-2,5-16H2,(H,22,27)
• InChIKey: ANJNBXONDOSTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.248915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25022212
• LogD (pH = 7.4): -0.25022182
• Log P: -0.25022176
• 摩尔折射率: 108.2989 cm^3
• 极化性: 41.73602 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.58
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 11