2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-fluoro-4-methylquinoline

• ChemBase编号: 526017
• 分子式: C21H26FN3
• 平均质量: 339.4496432
• 单一同位素质量: 339.21107607
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)F)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H26FN3/c1-14-8-21(23-20-7-5-17(22)9-19(14)20)25-12-16-4-6-18(13-25)24(11-16)10-15-2-3-15/h5,7-9,15-16,18H,2-4,6,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: OKKHPQRFDSUDDZ-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]-6-fluoro-4-methylquinoline
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-fluoro-4-methylquinoline
• 别名: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-fluoro-4-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2137618
• LogD (pH = 7.4): 2.402551
• Log P: 4.6873083
• 摩尔折射率: 99.7925 cm^3
• 极化性: 39.09633 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: 3.26
• LOG S: -3.45
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3