2-[(4-chlorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 407528
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3ccc(Cl)cc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-27-17-6-9-22-19(23-17)24-10-7-20(8-11-24)12-18(26)25(14-20)13-15-2-4-16(21)5-3-15/h2-6,9H,7-8,10-14H2,1H3
• InChIKey: KDOAEHNGSHKNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(4-methoxy-2-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9917462
• LogD (pH = 7.4): 3.0411732
• Log P: 3.0418441
• 摩尔折射率: 105.8521 cm^3
• 极化性: 40.003147 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.53
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4