(1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 741773
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H22N4OS/c1-13-20-17(12-24-13)18(23)22-10-15-4-5-16(22)11-21(9-15)8-14-3-2-6-19-7-14/h2-3,6-7,12,15-16H,4-5,8-11H2,1H3/t15-,16+/m0/s1
• InChIKey: IIMVXCTUDXYABV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(pyridin-3-ylmethyl)-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): -0.8533536
• LogD (pH = 7.4): 0.86211497
• Log P: 1.3629525
• 摩尔折射率: 94.5341 cm^3
• 极化性: 36.214 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -1.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3