9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 511136
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H34N4O2/c1-24(2)20-6-5-18(14-23-20)15-25-11-9-22(10-12-25)8-7-21(27)26(17-22)16-19-4-3-13-28-19/h5-6,14,19H,3-4,7-13,15-17H2,1-2H3
• InChIKey: ZADKZHDTKVEEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2143115
• LogD (pH = 7.4): 0.5519542
• Log P: 1.7026039
• 摩尔折射率: 112.6027 cm^3
• 极化性: 43.11288 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.0
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5