1-methyl-9-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 725180
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C23H29N3O/c1-18-5-3-4-6-21(18)20-9-7-19(8-10-20)17-26-14-11-23(12-15-26)22(27)24-13-16-25(23)2/h3-10H,11-17H2,1-2H3,(H,24,27)
• InChIKey: SKERECLNEWKOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(2'-methylbiphenyl-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.467479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53259337
• LogD (pH = 7.4): 1.3252686
• Log P: 3.0534344
• 摩尔折射率: 111.1035 cm^3
• 极化性: 44.334484 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3