4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 841159
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)COC)C)CCN(CC2)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H29N5O/c1-20-6-4-17(5-7-20)14-22(9-8-21(17)2)12-15-10-18-16(13-23-3)19-11-15/h10-11H,4-9,12-14H2,1-3H3
• InChIKey: WUWMNRPZFSHIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.817884
• LogD (pH = 7.4): -2.9634733
• Log P: -0.076204695
• 摩尔折射率: 93.7336 cm^3
• 极化性: 36.286785 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.55
• LOG S: -0.05
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4