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

• ChemBase编号: 658242
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4OS/c1-14-18(26-20(21-2)22-14)19(25)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-13H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: USMWKPPYPWGGGI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.83665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12531757
• LogD (pH = 7.4): 1.64875
• Log P: 2.4925475
• 摩尔折射率: 106.665 cm^3
• 极化性: 40.08058 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.14
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4