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

• ChemBase编号: 313729
• 分子式: C21H27N3S
• 平均质量: 353.52418
• 单一同位素质量: 353.19256888
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3c(ncs3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ncsc1CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3S/c1-15-21(25-14-22-15)13-24-11-16-6-7-19(24)12-23(10-16)20-8-17-4-2-3-5-18(17)9-20/h2-5,14,16,19-20H,6-13H2,1H3/t16-,19+/m0/s1
• InChIKey: AHRALRDYLHRUKF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): -0.24293321
• LogD (pH = 7.4): 1.1171995
• Log P: 3.3672407
• 摩尔折射率: 104.4036 cm^3
• 极化性: 40.427555 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.37
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3