1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 836048
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)Cc2sc(nc2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C21H27N3OS/c1-15-20(26-16(2)22-15)10-21(25)24-13-18-8-9-19(24)14-23(12-18)11-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: UKBMYBUJKUVACQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-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): -0.6085075
• LogD (pH = 7.4): 1.0895646
• Log P: 2.4387496
• 摩尔折射率: 105.49 cm^3
• 极化性: 40.90194 Å^3
• 极化表面积: 36.44 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: 2.96
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4