(1R,5S,8R)-8-(dimethylamino)-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 546314
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(nn1c1ccccc1C)C)C
• InChI: InChI=1S/C21H29N5O/c1-14-7-5-6-8-18(14)26-19(11-15(2)23-26)22-21(27)25-12-16-9-10-17(13-25)20(16)24(3)4/h5-8,11,16-17,20H,9-10,12-13H2,1-4H3,(H,22,27)/t16-,17+,20+
• InChIKey: YPXMCUFJNKDPHH-YRWFTTLQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9208555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7972075
• LogD (pH = 7.4): 0.081519805
• Log P: 2.6663911
• 摩尔折射率: 109.1205 cm^3
• 极化性: 41.751736 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3