3-{[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 688750
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CCN(C3CCCC3)CCC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H31N3O3S/c1-18(16-7-12-24(22,23)14-16)13-17(21)20-9-4-8-19(10-11-20)15-5-2-3-6-15/h15-16H,2-14H2,1H3
• InChIKey: OTTKUZNTNUJWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9180386
• LogD (pH = 7.4): -1.0777379
• Log P: -0.6495729
• 摩尔折射率: 95.568 cm^3
• 极化性: 38.308346 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.4
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4