3-methyl-7-(quinolin-4-ylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 743327
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c3c(ncc1)cccc3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c1-19-11-17(22-16(19)21)7-9-20(12-17)10-13-6-8-18-15-5-3-2-4-14(13)15/h2-6,8H,7,9-12H2,1H3
• InChIKey: JJBBDCWAOLQSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(quinolin-4-ylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(quinolin-4-ylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(4-quinolinylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

Provided by Chembridge

• LOG S: -1.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.36

JChem

• 摩尔折射率: 82.9231 cm^3
• 极化性: 33.645195 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4341295
• LogD (pH = 7.4): 0.2513315
• Log P: 1.6375729