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

• ChemBase编号: 590203
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H28N4OS/c1-12(2)7-8-21-9-14-5-6-15(21)11-22(10-14)17(23)16-13(3)20-18(19-4)24-16/h7,14-15H,5-6,8-11H2,1-4H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: IAWRETGUOQRGPM-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20005605
• LogD (pH = 7.4): 1.5422746
• Log P: 2.1293206
• 摩尔折射率: 101.1706 cm^3
• 极化性: 37.619003 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: 1.79
• LOG S: -3.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4