(1R,5R)-6-benzyl-3-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 353988
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)20-11-21(24(3)23-20)22(27)26-14-18-9-10-19(15-26)25(13-18)12-17-7-5-4-6-8-17/h4-8,11,16,18-19H,9-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: JJCBTRIVMRTXKT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40127507
• LogD (pH = 7.4): 2.1719725
• Log P: 3.1356707
• 摩尔折射率: 119.9877 cm^3
• 极化性: 41.576347 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4