7-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 327667
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C1CCC2(CN1CCc1nc(C)c3c(n1)CCCC3)CCOC2
• InChI: InChI=1S/C19H27N3O2/c1-14-15-4-2-3-5-16(15)21-17(20-14)7-10-22-12-19(8-6-18(22)23)9-11-24-13-19/h2-13H2,1H3
• InChIKey: SFJNWEDTINURBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7093028
• LogD (pH = 7.4): 1.7096411
• Log P: 1.7096454
• 摩尔折射率: 92.5565 cm^3
• 极化性: 35.649647 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.01
• LOG S: -4.19
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3