N-methyl-N-{3-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 506606
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: S(=O)(=O)(N(CCC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1)C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)CCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C17H31N3O4S/c1-14(2)12-20-13-17(11-16(20)22)6-9-19(10-7-17)15(21)5-8-18(3)25(4,23)24/h14H,5-13H2,1-4H3
• InChIKey: FQDZKBPHKWKQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{3-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-[3-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-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): -1.0482148
• LogD (pH = 7.4): -1.048214
• Log P: -1.048214
• 摩尔折射率: 96.5652 cm^3
• 极化性: 38.378468 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.8
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5