9-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 708165
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1nc2c(n1CCC(=O)N1CCC3(C(=O)NCCN3C)CC1)cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H24N6O2/c1-22-13-9-19-17(26)18(22)7-11-23(12-8-18)16(25)6-10-24-15-5-3-2-4-14(15)20-21-24/h2-5H,6-13H2,1H3,(H,19,26)
• InChIKey: GBFSJZNVQBHYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.0999975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5156702
• LogD (pH = 7.4): -0.32976586
• Log P: -0.24149111
• 摩尔折射率: 107.9991 cm^3
• 极化性: 38.35795 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3