1-(2-methylpyridin-4-yl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1,4-diazepane

• ChemBase编号: 368597
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-18-17-19(7-10-22-18)23-11-6-12-24(16-15-23)20(26)21(8-2-3-9-21)25-13-4-5-14-25/h7,10,17H,2-6,8-9,11-16H2,1H3
• InChIKey: PRTJZGVBFQTBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6319263
• LogD (pH = 7.4): -0.8364342
• Log P: 2.0091062
• 摩尔折射率: 105.5309 cm^3
• 极化性: 40.502605 Å^3
• 极化表面积: 39.68 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: 2.51
• LOG S: -3.94
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3