N-(dicyclopropylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 435074
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(NC(C1CC1)C1CC1)C1CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C20H31N3O3/c24-17-3-1-10-22(17)11-2-12-23-13-16(8-9-18(23)25)20(26)21-19(14-4-5-14)15-6-7-15/h14-16,19H,1-13H2,(H,21,26)
• InChIKey: UOZGTVDJJMKMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.460373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.037442807
• LogD (pH = 7.4): 0.037444018
• Log P: 0.037444036
• 摩尔折射率: 98.1656 cm^3
• 极化性: 38.30549 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.14
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8