4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 820950
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S(=O)(=O)(c1ccc(CN2CCC3(CC2)CCNCC3)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H27N3O2S/c1-18-23(21,22)16-4-2-15(3-5-16)14-20-12-8-17(9-13-20)6-10-19-11-7-17/h2-5,18-19H,6-14H2,1H3
• InChIKey: GZKVKOYXJHDNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}-N-methylbenzenesulfonamide
• 别名: 4-(3,9-diazaspiro[5.5]undec-3-ylmethyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.959341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.140232
• LogD (pH = 7.4): -2.904098
• Log P: 0.383897
• 摩尔折射率: 94.0512 cm^3
• 极化性: 37.44601 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3