N-[3-(4-cyclopentyl-1,4-diazepan-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide

• ChemBase编号: 736286
• 分子式: C15H29N3O3S
• 平均质量: 331.47406
• 单一同位素质量: 331.1929628
• SMILES: S(=O)(=O)(N(CCC(=O)N1CCN(C2CCCC2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H29N3O3S/c1-16(22(2,20)21)11-8-15(19)18-10-5-9-17(12-13-18)14-6-3-4-7-14/h14H,3-13H2,1-2H3
• InChIKey: NHQPHIYKIGBGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-cyclopentyl-1,4-diazepan-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[3-(4-cyclopentyl-1,4-diazepan-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide
• 别名: N-[3-(4-cyclopentyl-1,4-diazepan-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6992426
• LogD (pH = 7.4): -2.1333456
• Log P: -0.47071064
• 摩尔折射率: 87.5886 cm^3
• 极化性: 34.976597 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.83
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4