3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 409731
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(Cc2cnc(nc2)COC)CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C17H26N4O2/c1-23-13-15-19-10-14(11-20-15)12-21-8-5-17(6-9-21)3-2-16(22)18-7-4-17/h10-11H,2-9,12-13H2,1H3,(H,18,22)
• InChIKey: YSABOMHMTBZBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.318264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6186936
• LogD (pH = 7.4): -0.83596224
• Log P: 0.2638207
• 摩尔折射率: 89.3632 cm^3
• 极化性: 34.449497 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.72
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4