8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 664957
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)COC)CC2)CCC(C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C19H30N4O3/c1-15(2)4-7-23-14-19(26-18(23)24)5-8-22(9-6-19)12-16-10-20-17(13-25-3)21-11-16/h10-11,15H,4-9,12-14H2,1-3H3
• InChIKey: UGOQIWZSUOGWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47474292
• LogD (pH = 7.4): 1.1178552
• Log P: 1.4144727
• 摩尔折射率: 100.0315 cm^3
• 极化性: 38.834312 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.12
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7