1-methyl-4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 526236
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H23N5O2S/c1-23-8-9-24(13-19(23)5-4-16(25)20-7-6-19)18(26)14-11-21-17(22-12-14)15-3-2-10-27-15/h2-3,10-12H,4-9,13H2,1H3,(H,20,25)
• InChIKey: FIPFSNOLMSXCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[2-(2-thienyl)pyrimidin-5-yl]carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.135893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8101189
• LogD (pH = 7.4): -0.12020333
• Log P: 0.31221154
• 摩尔折射率: 114.6593 cm^3
• 极化性: 40.04417 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.77
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2