N-(3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 746430
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: S(=O)(=O)(NCCC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CCNS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C20H31N3O3S/c1-22-15-18(17-6-4-3-5-7-17)14-20(16-22)9-12-23(13-10-20)19(24)8-11-21-27(2,25)26/h3-7,18,21H,8-16H2,1-2H3
• InChIKey: VWMRXQFPSSHLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-[3-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.224217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9690735
• LogD (pH = 7.4): -1.5875031
• Log P: 0.26442534
• 摩尔折射率: 107.4664 cm^3
• 极化性: 42.62601 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.7
• LOG S: -3.52
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4