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

• ChemBase编号: 487089
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(N(C)C)cc1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-16(2)7-10-24-15-20(26-19(24)25)8-11-23(12-9-20)14-17-5-6-18(21-13-17)22(3)4/h5-6,13,16H,7-12,14-15H2,1-4H3
• InChIKey: VXVRJHBXVTXGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(3-methylbutyl)-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): 0.15038945
• LogD (pH = 7.4): 1.9341451
• Log P: 2.6356251
• 摩尔折射率: 104.8746 cm^3
• 极化性: 40.15844 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: 3.13
• LOG S: -3.49
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6