4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 615139
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: S(=O)(=O)(c1ccc(CN2CC(N(CC3CC3)CCC2)C(C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H33N3O2S/c1-16(2)20-15-22(11-4-12-23(20)14-18-5-6-18)13-17-7-9-19(10-8-17)26(24,25)21-3/h7-10,16,18,20-21H,4-6,11-15H2,1-3H3
• InChIKey: LKPREYZAJMUJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.009681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8923727
• LogD (pH = 7.4): -0.26886895
• Log P: 1.8677112
• 摩尔折射率: 107.9272 cm^3
• 极化性: 42.971786 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6