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

• ChemBase编号: 327063
• 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(c4ncccn4)C[C@@H](C2)CC3)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)N
• InChI: InChI=1S/C17H22N6OS/c1-2-13-14(25-16(18)21-13)15(24)23-9-11-4-5-12(23)10-22(8-11)17-19-6-3-7-20-17/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H2,18,21)/t11-,12+/m0/s1
• InChIKey: XGCOFTBOTRPVOH-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8056555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8091533
• LogD (pH = 7.4): 1.8132497
• Log P: 1.8133022
• 摩尔折射率: 98.2947 cm^3
• 极化性: 36.126053 Å^3
• 极化表面积: 88.24 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: 1.03
• LOG S: -2.69
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3