(1R,3S,5S)-8-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 541324
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O)C
• InChI: InChI=1S/C15H23N3O/c1-3-6-17-9-12(11(2)16-17)10-18-13-4-5-14(18)8-15(19)7-13/h3,9,13-15,19H,1,4-8,10H2,2H3/t13-,14+,15+
• InChIKey: IWFALBSRPNBFQV-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9791626
• LogD (pH = 7.4): -0.27467525
• Log P: 1.0485139
• 摩尔折射率: 87.864 cm^3
• 极化性: 29.596056 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.53
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4