7-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 683041
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(Cc2c3c(cnc2C)CNCC3)C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1c(C)ncc3c1CCNC3)COCC2
• InChI: InChI=1S/C18H25N3O2/c1-13-16(15-3-6-19-8-14(15)9-20-13)10-21-11-18(4-2-17(21)22)5-7-23-12-18/h9,19H,2-8,10-12H2,1H3
• InChIKey: QWNIHTFUPJBGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-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: 1
• LogD (pH = 5.5): -3.0718372
• LogD (pH = 7.4): -1.5394849
• Log P: -0.043160234
• 摩尔折射率: 89.0244 cm^3
• 极化性: 34.44915 Å^3
• 极化表面积: 54.46 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: 1
• Log P: -0.38
• LOG S: -0.81
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2