2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinolin-4-ol

• ChemBase编号: 333309
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1([C@H]2CN(Cc3nc4c(c(c3)O)cccc4)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: Oc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3)CC2CC2)nc2c1cccc2
• InChI: InChI=1S/C21H27N3O/c25-21-9-17(22-20-4-2-1-3-19(20)21)13-23-10-16-7-8-18(14-23)24(12-16)11-15-5-6-15/h1-4,9,15-16,18H,5-8,10-14H2,(H,22,25)/t16-,18+/m0/s1
• InChIKey: VLWAZJJMVWBOME-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinolin-4-ol
• 别名: 2-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.1149845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4347889
• LogD (pH = 7.4): 1.5495847
• Log P: 2.7351766
• 摩尔折射率: 99.7942 cm^3
• 极化性: 40.561375 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.4
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4