(1R,5S)-N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 465962
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N2C[C@@H]3CC[C@H]2CNC3)cc1
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H27N5O/c1-14-9-15(2)25(23-14)13-16-3-6-18(7-4-16)22-20(26)24-12-17-5-8-19(24)11-21-10-17/h3-4,6-7,9,17,19,21H,5,8,10-13H2,1-2H3,(H,22,26)/t17-,19+/m1/s1
• InChIKey: MUECFGPRSJTFJZ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.465519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1282704
• LogD (pH = 7.4): 0.43453062
• Log P: 1.8421853
• 摩尔折射率: 115.2251 cm^3
• 极化性: 39.145035 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.69
• LOG S: -3.22
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3