1,5-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 842784
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n(c(cc1)C)C)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1ccc(n1C)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O2/c1-14-5-6-15(19(14)2)16(21)18-17(7-3-4-8-17)13-20-9-11-22-12-10-20/h5-6H,3-4,7-13H2,1-2H3,(H,18,21)
• InChIKey: MNHAGJJWKIDCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrrole-2-carboxamide
• 别名: 1,5-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.177017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07762754
• LogD (pH = 7.4): 1.4146062
• Log P: 1.5492995
• 摩尔折射率: 88.1122 cm^3
• 极化性: 33.576378 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.11
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4