7-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 720206
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C1CCC2(CN1CCCN1CCCc3c1cccc3)CCOC2
• InChI: InChI=1S/C20H28N2O2/c23-19-8-9-20(10-14-24-16-20)15-22(19)13-4-12-21-11-3-6-17-5-1-2-7-18(17)21/h1-2,5,7H,3-4,6,8-16H2
• InChIKey: ASDOHZSMORVFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8836585
• LogD (pH = 7.4): 2.1694233
• Log P: 2.1746132
• 摩尔折射率: 96.7132 cm^3
• 极化性: 36.885685 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4