(1R,5S)-3-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 390942
• 分子式: C16H23ClN4OS
• 平均质量: 354.89802
• 单一同位素质量: 354.12811006
• SMILES: n1c(sc(c1Cl)CN1C[C@@H]2C(=O)N([C@H](C1)CC2)C)N1CCCC1
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C16H23ClN4OS/c1-19-12-5-4-11(15(19)22)8-20(9-12)10-13-14(17)18-16(23-13)21-6-2-3-7-21/h11-12H,2-10H2,1H3/t11-,12+/m1/s1
• InChIKey: JDFFLRDSGCOVCU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41081
• LogD (pH = 7.4): 2.0809667
• Log P: 2.4858577
• 摩尔折射率: 94.4469 cm^3
• 极化性: 35.73189 Å^3
• 极化表面积: 39.68 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: 0.69
• LOG S: -2.38
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3