2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxyquinoline

• ChemBase编号: 594608
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1c(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27N3O/c1-25-19-4-2-3-17-8-10-20(22-21(17)19)24-13-16-7-9-18(14-24)23(12-16)11-15-5-6-15/h2-4,8,10,15-16,18H,5-7,9,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: SVVCUDZMOJRYPG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxyquinoline
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxyquinoline
• 别名: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44776922
• LogD (pH = 7.4): 1.583613
• Log P: 3.8735137
• 摩尔折射率: 100.9981 cm^3
• 极化性: 40.237194 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.77
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4