1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 499573
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(N1CCC2(CCC1)CCNCC2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCC2(CC1)CCNCC2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O/c25-20(17-23-14-6-18-4-1-2-5-19(18)16-23)24-13-3-7-21(10-15-24)8-11-22-12-9-21/h1-2,4-5,22H,3,6-17H2
• InChIKey: XHXXESVFELADHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 9-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1445613
• LogD (pH = 7.4): -1.1661253
• Log P: 1.8149807
• 摩尔折射率: 102.6074 cm^3
• 极化性: 39.959408 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2