1-cyclopropyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 352522
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1(c(C(=O)NCC2(N3CCOCC3)CCCCCC2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c24-19(18-6-5-11-23(18)17-7-8-17)21-16-20(9-3-1-2-4-10-20)22-12-14-25-15-13-22/h5-6,11,17H,1-4,7-10,12-16H2,(H,21,24)
• InChIKey: NEFFTTYVSBFTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7311312
• LogD (pH = 7.4): 2.3607883
• Log P: 2.7044399
• 摩尔折射率: 99.3757 cm^3
• 极化性: 38.447556 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.702752

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.06
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5