1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 778273
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H29N3O2/c1-12(2)14-11-20(16(22)17(6-7-17)15(18)21)9-3-8-19(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3,(H2,18,21)
• InChIKey: QQUNDQACDZFZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.136318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2493405
• LogD (pH = 7.4): -0.9451123
• Log P: 1.1293511
• 摩尔折射率: 85.9708 cm^3
• 极化性: 33.802547 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.13
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5