7-cyclopentyl-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 440202
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H26N4OS/c1-24-17-19-10-7-15(20-17)21-12-9-18(13-21)8-4-11-22(16(18)23)14-5-2-3-6-14/h7,10,14H,2-6,8-9,11-13H2,1H3
• InChIKey: QLPUECDFIZUZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[2-(methylthio)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0589426
• LogD (pH = 7.4): 3.3600676
• Log P: 3.365851
• 摩尔折射率: 99.1954 cm^3
• 极化性: 37.558487 Å^3
• 极化表面积: 49.33 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: 2.86
• LOG S: -4.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3