2-[(4-chlorophenyl)methyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 746987
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C21H25ClN4O/c1-15-16(2)23-14-24-20(15)25-9-7-21(8-10-25)11-19(27)26(13-21)12-17-3-5-18(22)6-4-17/h3-6,14H,7-13H2,1-2H3
• InChIKey: HWEJYEPHCCMMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(5,6-dimethyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6900632
• LogD (pH = 7.4): 3.1545374
• Log P: 3.165521
• 摩尔折射率: 109.0756 cm^3
• 极化性: 40.987442 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3