N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 591835
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(Cc2c(CC1)cccc2)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c23-19(15-22-9-5-16-3-1-2-4-17(16)14-22)21-18-6-10-25-20(13-18)7-11-24-12-8-20/h1-4,18H,5-15H2,(H,21,23)
• InChIKey: NQDJSNLJPNRJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.510142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84783036
• LogD (pH = 7.4): 0.5395259
• Log P: 0.69538873
• 摩尔折射率: 97.5544 cm^3
• 极化性: 37.962273 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3