(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 472980
• 分子式: C22H29FN4
• 平均质量: 368.4908632
• 单一同位素质量: 368.23762517
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H29FN4/c1-15-9-16(3-6-22(15)23)17-10-19-4-5-20(11-17)26(19)14-18-12-21-13-24-7-2-8-27(21)25-18/h3,6,9,12,17,19-20,24H,2,4-5,7-8,10-11,13-14H2,1H3/t17-,19+,20-
• InChIKey: IIQGOLWYYDGGRX-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-8-azabicyclo[3.2.1]octane
• 别名: 2-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.188397
• LogD (pH = 7.4): 1.2049927
• Log P: 3.2434034
• 摩尔折射率: 117.9284 cm^3
• 极化性: 40.946327 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 2.25
• LOG S: -2.8
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3