3-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 353159
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(=O)N(CC2(O1)CCN(CC1(c3ncc(cc3)C)CCNCC1)CC2)C
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H30N4O2/c1-16-3-4-17(22-13-16)19(5-9-21-10-6-19)14-24-11-7-20(8-12-24)15-23(2)18(25)26-20/h3-4,13,21H,5-12,14-15H2,1-2H3
• InChIKey: UESHNVWVBFRUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.2913985
• LogD (pH = 7.4): -2.9484625
• Log P: 1.1131679
• 摩尔折射率: 101.2344 cm^3
• 极化性: 39.66567 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3