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

• ChemBase编号: 747897
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)C(C)C
• InChI: InChI=1S/C19H33N3O4/c1-15(2)22(12-13-26-3)19(25)16-7-8-18(24)21(14-16)11-5-10-20-9-4-6-17(20)23/h15-16H,4-14H2,1-3H3
• InChIKey: RLMPAJYABDSNGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6333948
• LogD (pH = 7.4): -0.63339406
• Log P: -0.63339406
• 摩尔折射率: 99.719 cm^3
• 极化性: 38.628532 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: 0.8
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7