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

• ChemBase编号: 609412
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3nc([nH]n3)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)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H26N6O3S/c1-11-16-14(18-17-11)6-7-15(22)21-9-12-4-5-13(21)10-20(8-12)25(23,24)19(2)3/h12-13H,4-10H2,1-3H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: HBDKHVHGVUCYNI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87400794
• LogD (pH = 7.4): -0.8809805
• Log P: -0.8732087
• 摩尔折射率: 94.8053 cm^3
• 极化性: 36.80902 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: -1.72
• LOG S: -1.74
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3