2-(2-methoxyethyl)-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 423396
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCOC)CC2)cc(nc1NC)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2cc(C)nc(n2)NC)CCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-14-12-15(21-17(19-2)20-14)22-8-6-18(7-9-22)5-4-16(24)23(13-18)10-11-25-3/h12H,4-11,13H2,1-3H3,(H,19,20,21)
• InChIKey: CCDMWPDXASMKIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.997744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9335852
• LogD (pH = 7.4): 0.28289363
• Log P: 0.872739
• 摩尔折射率: 100.4013 cm^3
• 极化性: 36.982574 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5