(1R,5R)-N,N-dimethyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 485380
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)Cn1cccn1)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-23(2)21(28)24-12-17-7-8-19(15-24)26(14-17)20(27)18-6-3-5-16(11-18)13-25-10-4-9-22-25/h3-6,9-11,17,19H,7-8,12-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: XNWREFWDYSJJQL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1813542
• LogD (pH = 7.4): 1.1814765
• Log P: 1.181478
• 摩尔折射率: 119.0586 cm^3
• 极化性: 40.63612 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.56
• LOG S: -2.46
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3