(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 482563
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: N1(C(=O)c2ncsc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1ncsc1
• InChI: InChI=1S/C20H23N3OS/c24-20(19-12-25-13-21-19)23-10-14-5-6-17(23)11-22(9-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,12-14,17-18H,5-11H2/t14-,17+/m0/s1
• InChIKey: FAQNQQGAXIDFKL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3074262
• LogD (pH = 7.4): 1.3255576
• Log P: 2.845877
• 摩尔折射率: 99.9851 cm^3
• 极化性: 38.14433 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2