2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 755778
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(=O)C2(CN(Cc3nc(cc(n3)C)C)CC2)CCCN1C1CCOCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-15-12-16(2)22-18(21-15)13-23-9-7-20(14-23)6-3-8-24(19(20)25)17-4-10-26-11-5-17/h12,17H,3-11,13-14H2,1-2H3
• InChIKey: KYPDSSHOQVVIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,6-dimethyl-2-pyrimidinyl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9937742
• LogD (pH = 7.4): 0.5302897
• Log P: 0.76596826
• 摩尔折射率: 101.0471 cm^3
• 极化性: 39.092728 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3