N,4-dimethyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 625142
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C
• InChI: InChI=1S/C17H22N6OS/c1-11-15(25-17(18-2)21-11)16(24)23-9-12-3-4-13(23)10-22(8-12)14-7-19-5-6-20-14/h5-7,12-13H,3-4,8-10H2,1-2H3,(H,18,21)/t12-,13+/m0/s1
• InChIKey: IGQGQFCGIGIZLY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8366375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8180103
• LogD (pH = 7.4): 0.81830364
• Log P: 0.81830734
• 摩尔折射率: 98.5506 cm^3
• 极化性: 36.123047 Å^3
• 极化表面积: 74.25 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: 1
• Log P: -0.17
• LOG S: -2.98
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3