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

• ChemBase编号: 531346
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-14-8-20(23-22-14)21(26)25-12-15-6-7-18(25)13-24(11-15)19-9-16-4-2-3-5-17(16)10-19/h2-5,8,15,18-19H,6-7,9-13H2,1H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: MKKMHTDQZMJZNS-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.913438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0864621
• LogD (pH = 7.4): 0.46189156
• Log P: 1.7514066
• 摩尔折射率: 103.3051 cm^3
• 极化性: 38.930977 Å^3
• 极化表面积: 52.23 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: 1.77
• LOG S: -3.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2