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

• ChemBase编号: 459141
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C19H26N6OS/c1-27-18-21-8-3-16(23-18)24-10-6-19(7-11-24)5-2-17(26)25(13-19)9-4-15-12-20-14-22-15/h3,8,12,14H,2,4-7,9-11,13H2,1H3,(H,20,22)
• InChIKey: UGDDIIBMHRMQAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7677491
• LogD (pH = 7.4): 1.8103567
• Log P: 1.8682711
• 摩尔折射率: 109.076 cm^3
• 极化性: 41.02164 Å^3
• 极化表面积: 78.01 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: 1.46
• LOG S: -3.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5