1,3-dimethyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 721094
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H24N4O3S/c1-18-9-12-4-5-13(11-18)21(10-12)25(23,24)14-6-7-15-16(8-14)20(3)17(22)19(15)2/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: STZLLTUYBAYCGH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-ylsulfonyl]-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]sulfonyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2934422
• LogD (pH = 7.4): 0.34725434
• Log P: 0.70599675
• 摩尔折射率: 96.0494 cm^3
• 极化性: 37.553165 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 1