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

• ChemBase编号: 697164
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-15-20(26-16(2)22-15)10-21(25)24-13-18-8-9-19(14-24)23(12-18)11-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: VXJSEXFYMLNLJH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(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): -0.46591517
• LogD (pH = 7.4): 1.280792
• 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