(1S,4S)-2-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 574371
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@@H]2C[C@@H](C1)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN1C[C@@H]3C[C@@H]1CC3)cc(cc2)Cl
• InChI: InChI=1S/C21H27ClN4O2/c1-13-8-25(9-14(2)28-13)21(27)20-18(12-24-10-15-3-5-17(24)7-15)26-11-16(22)4-6-19(26)23-20/h4,6,11,13-15,17H,3,5,7-10,12H2,1-2H3/t13-,14+,15-,17-/m0/s1
• InChIKey: GQBAHNOYVGZTOH-IVSAIRAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-azabicyclo[2.2.1]heptane
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39094895
• LogD (pH = 7.4): 2.0033717
• Log P: 2.3250575
• 摩尔折射率: 110.1255 cm^3
• 极化性: 41.997196 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3