3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridin-2-amine

• ChemBase编号: 699550
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)c2c(N(Cc3nc(sc3)C(C)C)C)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CN(c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C20H26N4OS/c1-13(2)19-22-15(12-26-19)11-23(3)18-17(5-4-8-21-18)20(25)24-10-14-6-7-16(24)9-14/h4-5,8,12-14,16H,6-7,9-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: DZGBNFKAIUCZTN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpyridin-2-amine
• 别名: 3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.253542
• LogD (pH = 7.4): 3.3869474
• Log P: 3.388965
• 摩尔折射率: 105.0081 cm^3
• 极化性: 39.4978 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5