1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-1H-indole-4-carbonitrile

• ChemBase编号: 381906
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1(c2c(cc1)c(C#N)ccc2)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: N#Cc1cccc2c1ccn2C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H23N3O/c20-13-15-5-3-6-17-16(15)8-12-22(17)14-19(23)9-4-11-21-10-2-1-7-18(19)21/h3,5-6,8,12,18,23H,1-2,4,7,9-11,14H2/t18-,19-/m1/s1
• InChIKey: QLJXAMONXJWOPX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-1H-indole-4-carbonitrile
• IUPAC传统名: 1-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}indole-4-carbonitrile
• 别名: 1-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}-1H-indole-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.765097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65734833
• LogD (pH = 7.4): 0.41246325
• Log P: 2.779789
• 摩尔折射率: 90.9872 cm^3
• 极化性: 36.4179 Å^3
• 极化表面积: 52.19 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.29
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2