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

• ChemBase编号: 315539
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H23N5OS/c1-19-18-21-16(12-25-18)17(24)23-10-14-4-5-15(23)11-22(9-14)8-13-3-2-6-20-7-13/h2-3,6-7,12,14-15H,4-5,8-11H2,1H3,(H,19,21)/t14-,15+/m0/s1
• InChIKey: RRZTYAZCZQJRIL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.20741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8398908
• LogD (pH = 7.4): 0.88107276
• Log P: 1.3969159
• 摩尔折射率: 99.7605 cm^3
• 极化性: 37.436363 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4