1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 780837
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C12(N(CCCN(C(=O)CN3Cc4c(CC3)cccc4)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H34N4O/c1-23-14-9-22(10-15-23)18-26(12-5-11-24(22)2)21(27)17-25-13-8-19-6-3-4-7-20(19)16-25/h3-4,6-7H,5,8-18H2,1-2H3
• InChIKey: QNANGVSNWMZITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• 别名: 11-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0149274
• LogD (pH = 7.4): -1.1785002
• Log P: 0.93057805
• 摩尔折射率: 111.8667 cm^3
• 极化性: 43.32815 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.55
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 2