(1S,5R)-3-[(1-methyl-1H-indol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 661772
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(n(cc2)C)cc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H24N4OS/c1-23-7-6-16-8-15(2-5-20(16)23)9-24-10-17-3-4-19(12-24)25(21(17)26)11-18-13-27-14-22-18/h2,5-8,13-14,17,19H,3-4,9-12H2,1H3/t17-,19+/m0/s1
• InChIKey: KCHCYPUVVIHPIS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-indol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1-methylindol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-indol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20761599
• LogD (pH = 7.4): 1.5662676
• Log P: 2.4594882
• 摩尔折射率: 107.4274 cm^3
• 极化性: 42.504177 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.82
• LOG S: -3.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4