(1R,5R)-6-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 582301
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CSc3nc(n[nH]3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H26N6O2S/c1-4-13-17-15(19-18-13)25-10-14(23)22-8-11-5-6-12(22)9-21(7-11)16(24)20(2)3/h11-12H,4-10H2,1-3H3,(H,17,18,19)/t11-,12+/m0/s1
• InChIKey: HAMMTQWRJWAWLO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91113675
• LogD (pH = 7.4): 0.8558018
• Log P: 0.9119041
• 摩尔折射率: 98.8636 cm^3
• 极化性: 37.19271 Å^3
• 极化表面积: 85.43 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: 1
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4