9-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 685587
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H29N3O4/c1-22-13-16(4-5-18(22)25)20(27)23-10-8-21(9-11-23)7-6-19(26)24(15-21)14-17-3-2-12-28-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3
• InChIKey: GELPISFIGIJNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methyl-6-oxopyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.380868
• LogD (pH = 7.4): -0.3808663
• Log P: -0.38086626
• 摩尔折射率: 105.9736 cm^3
• 极化性: 40.36742 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.55
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3