(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 460930
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)cn(nc1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H30N4O/c1-16(2)27-14-20(11-24-27)23(28)26-13-17-7-8-21(26)15-25(12-17)22-9-18-5-3-4-6-19(18)10-22/h3-6,11,14,16-17,21-22H,7-10,12-13,15H2,1-2H3/t17-,21+/m0/s1
• InChIKey: DYLCLDUCLMAIGR-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-isopropylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-isopropyl-1H-pyrazol-4-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): -0.23249924
• LogD (pH = 7.4): 1.3264135
• Log P: 3.002477
• 摩尔折射率: 123.2195 cm^3
• 极化性: 42.61302 Å^3
• 极化表面积: 41.37 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: 2.66
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3