2-[2-(dimethylamino)ethyl]-8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 568123
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H29N5O2S/c1-22(2)9-10-23-13-19(7-5-16(23)25)6-4-8-24(14-19)17(26)15-11-20-18(27-3)21-12-15/h11-12H,4-10,13-14H2,1-3H3
• InChIKey: AKHNDUQHGTUTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1408532
• LogD (pH = 7.4): -0.38553664
• Log P: 0.71382636
• 摩尔折射率: 109.3262 cm^3
• 极化性: 41.53183 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5