2-methyl-9-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827179
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1c2nnn(c2ccc1)C)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)S(=O)(=O)c1cccc2c1nnn2C
• InChI: InChI=1S/C17H23N5O3S/c1-20-12-17(7-6-15(20)23)8-10-22(11-9-17)26(24,25)14-5-3-4-13-16(14)18-19-21(13)2/h3-5H,6-12H2,1-2H3
• InChIKey: GPNBUBWILMHOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(1-methyl-1,2,3-benzotriazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36288422
• LogD (pH = 7.4): 0.3628845
• Log P: 0.3628845
• 摩尔折射率: 108.3875 cm^3
• 极化性: 39.01596 Å^3
• 极化表面积: 88.4 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: -2.36
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 1