1,9-dimethyl-4-[(3-phenylphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 372518
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C12(N(CCN(C1)Cc1cc(c3ccccc3)ccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-25-14-13-24(12-11-23(25)28)19-27(16-15-26(24)2)18-20-7-6-10-22(17-20)21-8-4-3-5-9-21/h3-10,17H,11-16,18-19H2,1-2H3
• InChIKey: AMZGBCLTWRPREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(3-phenylphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[(3-phenylphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(biphenyl-3-ylmethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34373164
• LogD (pH = 7.4): 1.1858524
• Log P: 2.925025
• 摩尔折射率: 115.3978 cm^3
• 极化性: 46.263092 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.04
• LOG S: -4.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3