3-[(3-methylpyridin-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 641901
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: C1(=O)N(Cc2c(cncc2)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1ccncc1C)CCNCC2
• InChI: InChI=1S/C14H19N3O2/c1-11-8-16-5-2-12(11)9-17-10-14(19-13(17)18)3-6-15-7-4-14/h2,5,8,15H,3-4,6-7,9-10H2,1H3
• InChIKey: BEPYDETULYQSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylpyridin-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(3-methylpyridin-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(3-methylpyridin-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0201218
• LogD (pH = 7.4): -1.8123386
• Log P: 0.452579
• 摩尔折射率: 71.4568 cm^3
• 极化性: 27.900642 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: 0.97
• LOG S: 0.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2