2-(1-methylpyrrolidin-3-yl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 485127
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(ncc1)SC)CC2)C1CN(CC1)C
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C19H29N5OS/c1-22-10-5-15(13-22)24-14-19(6-3-17(24)25)7-11-23(12-8-19)16-4-9-20-18(21-16)26-2/h4,9,15H,3,5-8,10-14H2,1-2H3
• InChIKey: FVZZAFWNUUSBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-[2-(methylthio)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0368052
• LogD (pH = 7.4): 1.0429215
• Log P: 1.9106297
• 摩尔折射率: 107.9171 cm^3
• 极化性: 40.926235 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.53
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3