2-[3-(1H-imidazol-1-yl)propyl]-9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 570918
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H31N7O/c1-17-14-18(22-2)25-20(24-17)27-11-6-21(7-12-27)5-4-19(29)28(15-21)10-3-9-26-13-8-23-16-26/h8,13-14,16H,3-7,9-12,15H2,1-2H3,(H,22,24,25)
• InChIKey: WAUBZMDVBJKFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4287429
• LogD (pH = 7.4): 0.28778484
• Log P: 0.88660115
• 摩尔折射率: 116.1637 cm^3
• 极化性: 42.689907 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.4
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6