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

• ChemBase编号: 837076
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)N
• InChI: InChI=1S/C19H25N5OS/c1-2-16-17(26-19(20)22-16)18(25)24-11-14-5-6-15(24)12-23(10-14)9-13-4-3-7-21-8-13/h3-4,7-8,14-15H,2,5-6,9-12H2,1H3,(H2,20,22)/t14-,15+/m0/s1
• InChIKey: BWVBDGJLZAYLCM-LSDHHAIUSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子供体: 1
• Log P: 0.29
• LOG S: -2.17
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.37435016
• LogD (pH = 7.4): 1.2863854
• Log P: 1.6737069
• 摩尔折射率: 103.6416 cm^3
• 极化性: 39.19516 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.805669
• 质子受体: 5
• 质子供体: 1