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

• ChemBase编号: 346109
• 分子式: C21H26ClN5O
• 平均质量: 399.91704
• 单一同位素质量: 399.18258816
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)N(C)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C21H26ClN5O/c1-25(2)18-11-19(24-15-23-18)26-9-7-21(8-10-26)12-20(28)27(14-21)13-16-3-5-17(22)6-4-16/h3-6,11,15H,7-10,12-14H2,1-2H3
• InChIKey: UGXDGYXQJIYRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[6-(dimethylamino)pyrimidin-4-yl]-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): 1.8535669
• LogD (pH = 7.4): 3.0871744
• Log P: 3.2232306
• 摩尔折射率: 114.185 cm^3
• 极化性: 42.28208 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4