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

• ChemBase编号: 452834
• 分子式: C14H24N6O3S2
• 平均质量: 388.50876
• 单一同位素质量: 388.13513066
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3nc(n[nH]3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H24N6O3S2/c1-10-15-14(17-16-10)24-9-13(21)20-7-11-4-5-12(20)8-19(6-11)25(22,23)18(2)3/h11-12H,4-9H2,1-3H3,(H,15,16,17)/t11-,12+/m0/s1
• InChIKey: IQSSQQKQRVVFBY-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35172224
• LogD (pH = 7.4): -0.40008184
• Log P: -0.3510529
• 摩尔折射率: 97.9357 cm^3
• 极化性: 38.05708 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.61
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3