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

• ChemBase编号: 843725
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(CC(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H27N3OS/c1-12-17(23-13(2)19-12)7-18(22)21-10-15-5-6-16(11-21)20(9-15)8-14-3-4-14/h14-16H,3-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: INUNJSIMLWBTME-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-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): -1.7892281
• LogD (pH = 7.4): -0.28847298
• Log P: 1.4948537
• 摩尔折射率: 92.8194 cm^3
• 极化性: 36.113777 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: 2.38
• LOG S: -3.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4