9-ethyl-1-methyl-4-[(4-methylnaphthalen-1-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 713915
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C12(N(CCN(C1)Cc1c3c(c(cc1)C)cccc3)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C24H33N3O/c1-4-27-14-13-24(12-11-23(27)28)18-26(16-15-25(24)3)17-20-10-9-19(2)21-7-5-6-8-22(20)21/h5-10H,4,11-18H2,1-3H3
• InChIKey: QWRQQZFFJGTBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[(4-methylnaphthalen-1-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[(4-methylnaphthalen-1-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(4-methyl-1-naphthyl)methyl]-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): -0.21036266
• LogD (pH = 7.4): 1.196326
• Log P: 3.1375055
• 摩尔折射率: 116.5016 cm^3
• 极化性: 46.41487 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: 3.5
• LOG S: -4.96
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3