4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 419611
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)COC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H29N5O2/c1-21-7-6-18(5-4-17(21)24)14-23(9-8-22(18)2)12-15-10-19-16(13-25-3)20-11-15/h10-11H,4-9,12-14H2,1-3H3
• InChIKey: PJGRSGPSDSHPEV-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[5.6]dodecan-10-one
• IUPAC传统名: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.510729
• LogD (pH = 7.4): -1.7533971
• Log P: -0.48160726
• 摩尔折射率: 98.0037 cm^3
• 极化性: 37.816673 Å^3
• 极化表面积: 61.8 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: -1.15
• LOG S: -2.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4