7-(cyclopropylmethyl)-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 618239
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H28N4OS/c1-2-25-18-20-10-16(11-21-18)12-22-9-7-19(14-22)6-3-8-23(17(19)24)13-15-4-5-15/h10-11,15H,2-9,12-14H2,1H3
• InChIKey: ROHMRDJXAQFPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[2-(ethylthio)pyrimidin-5-yl]methyl}-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): -0.37680632
• LogD (pH = 7.4): 1.3971432
• Log P: 2.2836516
• 摩尔折射率: 103.3226 cm^3
• 极化性: 39.784054 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6