(1R,3S,5S)-8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 620442
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c(n(nc1)C)C1CC1)CN1[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C22H29N3O/c1-24-22(16-3-4-16)18(13-23-24)14-25-19-7-8-20(25)12-17(11-19)15-5-9-21(26-2)10-6-15/h5-6,9-10,13,16-17,19-20H,3-4,7-8,11-12,14H2,1-2H3/t17-,19+,20-
• InChIKey: BSYYETZMSFWSKN-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2465737
• LogD (pH = 7.4): 1.6051387
• Log P: 3.604683
• 摩尔折射率: 115.9774 cm^3
• 极化性: 40.45249 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.46
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5