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

• ChemBase编号: 732013
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: N1(c2nc3c(cc2)cccc3)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: c1ccc2c(c1)ccc(n2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H25N3/c1-2-4-19-17(3-1)8-10-20(21-19)23-13-16-7-9-18(14-23)22(12-16)11-15-5-6-15/h1-4,8,10,15-16,18H,5-7,9,11-14H2/t16-,18-/m1/s1
• InChIKey: RQODJSXJGRVSDX-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]quinoline
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoline
• 别名: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5533662
• LogD (pH = 7.4): 1.7534918
• Log P: 4.0311847
• 摩尔折射率: 94.5349 cm^3
• 极化性: 37.75267 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.76
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3