9-methyl-3-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 651951
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1cnc(nc1)SCCC)CC2)C
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H30N4OS/c1-3-12-25-18-20-13-16(14-21-18)15-23-10-7-19(8-11-23)5-4-17(24)22(2)9-6-19/h13-14H,3-12,15H2,1-2H3
• InChIKey: UNTGWVFGPNQATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-{[2-(propylthio)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57689726
• LogD (pH = 7.4): 1.1836572
• Log P: 2.2468922
• 摩尔折射率: 105.2088 cm^3
• 极化性: 40.51214 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5