(1R,5R)-N,N-dimethyl-6-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 537914
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-5-4-6-16(9-14)19-18(10-22-23-19)20(27)26-12-15-7-8-17(26)13-25(11-15)21(28)24(2)3/h4-6,9-10,15,17H,7-8,11-13H2,1-3H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: RXPWTAOWACUWRX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8797966
• LogD (pH = 7.4): 1.8796475
• Log P: 1.879826
• 摩尔折射率: 109.0354 cm^3
• 极化性: 41.98907 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.34
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2