4-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 713641
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCCS(=O)(=O)N)C
• InChI: InChI=1S/C16H31N3O3S/c1-13(2)15-12-19(16(20)5-3-10-23(17,21)22)9-4-8-18(15)11-14-6-7-14/h13-15H,3-12H2,1-2H3,(H2,17,21,22)
• InChIKey: LZVOLZGRSSGOHG-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]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.704956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.16395
• LogD (pH = 7.4): -1.9929907
• Log P: 0.25273332
• 摩尔折射率: 91.6172 cm^3
• 极化性: 36.811577 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7