(4R,6S)-4-methyl-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1,3-diazinane-2-thione

• ChemBase编号: 399597
• 分子式: C16H26N6OS2
• 平均质量: 382.54724
• 单一同位素质量: 382.16095148
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C16H26N6OS2/c1-10-8-12(18-15(24)17-10)14(23)22-6-4-11(5-7-22)9-13-19-20-16(25-3)21(13)2/h10-12H,4-9H2,1-3H3,(H2,17,18,24)/t10-,12+/m1/s1
• InChIKey: ODBAXBGYPHHYAB-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (4R,6S)-4-methyl-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1,3-diazinane-2-thione
• IUPAC传统名: (4R,6S)-4-methyl-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1,3-diazinane-2-thione
• 别名: (4R*,6S*)-4-methyl-6-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]tetrahydropyrimidine-2(1H)-thione

理论计算性质

JChem

• Acid pKa: 14.023099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64698845
• LogD (pH = 7.4): 0.64733225
• Log P: 0.6473367
• 摩尔折射率: 106.7995 cm^3
• 极化性: 40.432926 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.24
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4