1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 565812
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H27N3O2S/c1-13-16(23-12-18-13)5-6-17(21)20-10-14-3-4-15(11-20)19(9-14)7-8-22-2/h12,14-15H,3-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: UKEMTJMVBMNETG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8302897
• LogD (pH = 7.4): -0.068647124
• Log P: 0.9888049
• 摩尔折射率: 92.2352 cm^3
• 极化性: 35.78975 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6