N-(3-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 359833
• 分子式: C16H30N4O4S
• 平均质量: 374.4988
• 单一同位素质量: 374.19877646
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C)C)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H30N4O4S/c1-17-10-8-16(7-5-14(17)21)13-20(12-11-18(16)2)15(22)6-9-19(3)25(4,23)24/h5-13H2,1-4H3
• InChIKey: NORRTKBVVLQIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-[3-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-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): -4.673871
• LogD (pH = 7.4): -2.9368248
• Log P: -2.369335
• 摩尔折射率: 95.9208 cm^3
• 极化性: 38.07743 Å^3
• 极化表面积: 81.24 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: -0.11
• LOG S: -3.15
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3