8-[6-(dimethylamino)pyrimidin-4-yl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 335615
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1cc(ncn1)N(C)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)c1ncnc(c1)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-24(2)18-13-19(23-15-22-18)26-11-9-21(10-12-26)14-17(20(27)25(21)3)16-7-5-4-6-8-16/h4-8,13,15,17H,9-12,14H2,1-3H3
• InChIKey: HQRAZGZLCZPVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.166996
• LogD (pH = 7.4): 2.4001853
• Log P: 2.5360007
• 摩尔折射率: 109.3832 cm^3
• 极化性: 40.408535 Å^3
• 极化表面积: 52.57 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: 2.58
• LOG S: -4.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3