2-(4,6-dimethoxypyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 359655
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc(cc(n1)OC)OC)N1CC2(C(=O)N(Cc3cnccc3)CCC2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O3/c1-27-16-11-17(28-2)23-19(22-16)25-10-7-20(14-25)6-4-9-24(18(20)26)13-15-5-3-8-21-12-15/h3,5,8,11-12H,4,6-7,9-10,13-14H2,1-2H3
• InChIKey: QNKZBKLHDTWUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,6-dimethoxy-2-pyrimidinyl)-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0705645
• LogD (pH = 7.4): 2.1675005
• Log P: 2.1688476
• 摩尔折射率: 105.7189 cm^3
• 极化性: 39.77036 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.1
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5