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

• ChemBase编号: 601453
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(CC(CC2(C1)CCN(Cc1cnc(nc1)COC)CC2)c1ccccc1)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-26-16-21(20-6-4-3-5-7-20)12-23(18-26)8-10-27(11-9-23)15-19-13-24-22(17-28-2)25-14-19/h3-7,13-14,21H,8-12,15-18H2,1-2H3
• InChIKey: BPXASQQGXYWNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-2-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): -3.367496
• LogD (pH = 7.4): -0.30878842
• Log P: 2.6441023
• 摩尔折射率: 114.446 cm^3
• 极化性: 44.29317 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.81
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5