8-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 859832
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C24H32N4O2/c1-19(21-7-5-4-6-8-21)16-28-18-24(30-23(28)29)11-13-27(14-12-24)17-20-9-10-22(25-15-20)26(2)3/h4-10,15,19H,11-14,16-18H2,1-3H3
• InChIKey: LXZABHDRWFNMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-phenylpropyl)-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: 0
• LogD (pH = 5.5): 0.91757846
• LogD (pH = 7.4): 2.701334
• Log P: 3.4028141
• 摩尔折射率: 120.2916 cm^3
• 极化性: 46.070484 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.36
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6