(1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 748207
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C22H27N3O2/c1-27-20-7-3-16(4-8-20)17-13-18-5-6-19(14-17)25(18)21(26)22(9-10-22)15-24-12-2-11-23-24/h2-4,7-8,11-12,17-19H,5-6,9-10,13-15H2,1H3/t17-,18+,19-
• InChIKey: DEUCCKUGUWJUSO-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-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): 3.0305018
• LogD (pH = 7.4): 3.030634
• Log P: 3.0306356
• 摩尔折射率: 114.7645 cm^3
• 极化性: 40.36659 Å^3
• 极化表面积: 47.36 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: 2.87
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5