1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 634102
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(c1n(ccc1)C)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-19-8-3-6-16(19)17(22)21-10-4-9-20(11-12-21)14-15-5-2-7-18-13-15/h2-3,5-8,13H,4,9-12,14H2,1H3
• InChIKey: TWNKYBDQXZFWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(1-methylpyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.89341813
• LogD (pH = 7.4): 0.6531961
• Log P: 0.90867954
• 摩尔折射率: 87.834 cm^3
• 极化性: 33.171505 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.66
• LOG S: -0.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3