(1R,5S,8S)-8-methoxy-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 725500
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)n(ncc1C)Cc1cc(ccc1)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1c(C)cnn1Cc1cccc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-6-16(9-14)11-25-20(15(2)10-22-25)23-21(26)24-12-17-7-8-18(13-24)19(17)27-3/h4-6,9-10,17-19H,7-8,11-13H2,1-3H3,(H,23,26)/t17-,18+,19+
• InChIKey: XUYCORRVTYQIPD-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-methoxy-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.753677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0492864
• LogD (pH = 7.4): 3.0493362
• Log P: 3.0493371
• 摩尔折射率: 117.7489 cm^3
• 极化性: 40.164146 Å^3
• 极化表面积: 59.39 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: 2.67
• LOG S: -4.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4