9-(cyclopropylmethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide

• ChemBase编号: 667671
• 分子式: C16H30N4O3S
• 平均质量: 358.4994
• 单一同位素质量: 358.20386184
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)N(C)C
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H30N4O3S/c1-17(2)24(22,23)20-11-10-18(3)16(13-20)7-6-15(21)19(9-8-16)12-14-4-5-14/h14H,4-13H2,1-3H3
• InChIKey: KUCFTXGUPWLKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide
• IUPAC传统名: 9-(cyclopropylmethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide
• 别名: 9-(cyclopropylmethyl)-N,N,1-trimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.503355
• LogD (pH = 7.4): -1.1110225
• Log P: -0.9528655
• 摩尔折射率: 94.0313 cm^3
• 极化性: 37.621788 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.88
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2