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

• ChemBase编号: 441919
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1ncccc1C)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CC2(OC1=O)CCN(CC2)Cc1ncccc1C
• InChI: InChI=1S/C23H29N3O2/c1-18-7-6-12-24-21(18)16-25-13-10-23(11-14-25)17-26(22(27)28-23)15-19(2)20-8-4-3-5-9-20/h3-9,12,19H,10-11,13-17H2,1-2H3
• InChIKey: WPAZJIDKSDNFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methylpyridin-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-methylpyridin-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-methylpyridin-2-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3258195
• LogD (pH = 7.4): 2.9527853
• Log P: 3.295206
• 摩尔折射率: 110.0685 cm^3
• 极化性: 43.015923 Å^3
• 极化表面积: 45.67 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: 3.5
• LOG S: -2.65
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5