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

• ChemBase编号: 818560
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C18H28N4O2S/c1-12-16(25-18(19-2)20-12)17(23)22-10-13-3-4-15(22)11-21(9-13)14-5-7-24-8-6-14/h13-15H,3-11H2,1-2H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: NTJJTPVMUSIBKT-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.83665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4068127
• LogD (pH = 7.4): -0.7614103
• Log P: 0.72926056
• 摩尔折射率: 100.5279 cm^3
• 极化性: 37.85888 Å^3
• 极化表面积: 57.7 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: 1.81
• LOG S: -3.4
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3