2-ethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 664809
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1(CC(CC2(C1)CCN(Cc1cnc(nc1)COC)CC2)c1ccccc1)CC
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)CN(CC)CC(C2)c1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-3-27-17-22(21-7-5-4-6-8-21)13-24(19-27)9-11-28(12-10-24)16-20-14-25-23(18-29-2)26-15-20/h4-8,14-15,22H,3,9-13,16-19H2,1-2H3
• InChIKey: DQVXFOYGAZQOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0629816
• LogD (pH = 7.4): -0.18710925
• Log P: 2.9938865
• 摩尔折射率: 119.1946 cm^3
• 极化性: 46.13804 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.37
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6