2-(cyclopropylmethyl)-9-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 625953
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)SC)CC2)CC1CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H26N4O2S/c1-26-18-20-10-15(11-21-18)17(25)22-8-6-19(7-9-22)5-4-16(24)23(13-19)12-14-2-3-14/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: SMAOCDNYTWFFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3198483
• LogD (pH = 7.4): 1.3198516
• Log P: 1.3198516
• 摩尔折射率: 103.4031 cm^3
• 极化性: 39.281666 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4