4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 850461
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C1)Cc1ccc(CCC(O)(C)C)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H35N3O2/c1-21(2,27)10-8-18-4-6-19(7-5-18)16-25-15-14-24(3)22(17-25)11-9-20(26)23-13-12-22/h4-7,27H,8-17H2,1-3H3,(H,23,26)
• InChIKey: KPIFKOHTJUFMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.755275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5869545
• LogD (pH = 7.4): -0.10857067
• Log P: 1.7171552
• 摩尔折射率: 110.5938 cm^3
• 极化性: 43.140755 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5