(2R,6S)-2,6-dimethyl-4-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)morpholine

• ChemBase编号: 474663
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N2Cc3c([nH]nc3)CC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C22H28N4O2/c1-15-12-26(13-16(2)28-15)22(9-17-5-3-4-6-18(17)10-22)21(27)25-8-7-20-19(14-25)11-23-24-20/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,23,24)/t15-,16+
• InChIKey: QJWCARSGGZRPBA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dihydroinden-2-yl)morpholine
• 别名: 5-({2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2,3-dihydro-1H-inden-2-yl}carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6801903
• LogD (pH = 7.4): 1.9212239
• Log P: 2.0239942
• 摩尔折射率: 109.5851 cm^3
• 极化性: 41.90287 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.96
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2