4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 471173
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C)c2)c(c(cc3)C)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2C[C@@H]3C[C@@H]2CC3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H24N4O/c1-13-4-7-18-19(22(27)26-11-15-5-6-17(26)8-15)9-20(24-21(18)14(13)2)16-10-23-25(3)12-16/h4,7,9-10,12,15,17H,5-6,8,11H2,1-3H3/t15-,17-/m0/s1
• InChIKey: WBMUYFLIMWVCGG-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7181273
• LogD (pH = 7.4): 3.7182431
• Log P: 3.7182446
• 摩尔折射率: 117.1533 cm^3
• 极化性: 42.46659 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.18
• LOG S: -4.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2