1,9-dimethyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 432978
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C15H25N5O3S/c1-17-10-13(16-12-17)24(22,23)20-9-8-19(3)15(11-20)5-4-14(21)18(2)7-6-15/h10,12H,4-9,11H2,1-3H3
• InChIKey: QTTIPWIJPIJWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(1-methylimidazol-4-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3045409
• LogD (pH = 7.4): -1.0249029
• Log P: -0.9105508
• 摩尔折射率: 91.8352 cm^3
• 极化性: 35.80387 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.69
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 1