N-(3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 630427
• 分子式: C16H32N4O3S
• 平均质量: 360.51528
• 单一同位素质量: 360.2195119
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(N(CCC1)C)CCN(CC2)C)C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H32N4O3S/c1-17-12-7-16(8-13-17)14-20(10-5-9-18(16)2)15(21)6-11-19(3)24(4,22)23/h5-14H2,1-4H3
• InChIKey: CTNCEPUNLYLOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-[3-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-3-oxopropyl]-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.538021
• LogD (pH = 7.4): -3.890973
• Log P: -1.8748376
• 摩尔折射率: 96.5161 cm^3
• 极化性: 38.340862 Å^3
• 极化表面积: 64.17 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.58
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3