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

• ChemBase编号: 541058
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1nc(C)c3c(n1)CCCC3)CCOC2
• InChI: InChI=1S/C18H25N3O2/c1-13-14-4-2-3-5-15(14)20-16(19-13)10-21-11-18(7-6-17(21)22)8-9-23-12-18/h2-12H2,1H3
• InChIKey: SURKWWKXCYWUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-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): 1.5187305
• LogD (pH = 7.4): 1.5188633
• Log P: 1.518865
• 摩尔折射率: 87.8571 cm^3
• 极化性: 33.81067 Å^3
• 极化表面积: 55.32 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: 1.84
• LOG S: -3.67
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2