8-[(2-methoxypyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 512435
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)OC)CCC2)C
• Canonical SMILES: COc1ncc(cn1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H22N4O3/c1-18-11-15(22-14(18)20)4-3-6-19(7-5-15)10-12-8-16-13(21-2)17-9-12/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: HILFPQDCBOQQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxypyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2-methoxypyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-methoxy-5-pyrimidinyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6826537
• LogD (pH = 7.4): 0.061242443
• Log P: 0.654845
• 摩尔折射率: 81.5853 cm^3
• 极化性: 31.490122 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.81
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3