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

• ChemBase编号: 315864
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N(C(C1CC1)C1CC1)C)C1CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H33N3O3/c1-22(20(15-5-6-15)16-7-8-16)21(27)17-9-10-19(26)24(14-17)13-3-12-23-11-2-4-18(23)25/h15-17,20H,2-14H2,1H3
• InChIKey: CJKVXLUGGWGUQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2611156
• LogD (pH = 7.4): 0.26112005
• Log P: 0.2611201
• 摩尔折射率: 103.0623 cm^3
• 极化性: 40.141186 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.94
• LOG S: -1.06
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8