3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 758965
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=O)N(Cc2nc(cc(n2)C)c2ccccc2)CC2(O1)CCNCC2
• Canonical SMILES: Cc1nc(CN2CC3(OC2=O)CCNCC3)nc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-14-11-16(15-5-3-2-4-6-15)22-17(21-14)12-23-13-19(25-18(23)24)7-9-20-10-8-19/h2-6,11,20H,7-10,12-13H2,1H3
• InChIKey: ZJOKIRGIUKBXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4419582
• LogD (pH = 7.4): -0.40302974
• Log P: 1.8681016
• 摩尔折射率: 94.1032 cm^3
• 极化性: 37.953156 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3