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

• ChemBase编号: 838505
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CNC(C1CC1)C1CC1)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(c1CNC(C1CC1)C1CC1)cc(cc2)Cl
• InChI: InChI=1S/C22H29ClN4O2/c1-13-10-26(11-14(2)29-13)22(28)21-18(27-12-17(23)7-8-19(27)25-21)9-24-20(15-3-4-15)16-5-6-16/h7-8,12-16,20,24H,3-6,9-11H2,1-2H3/t13-,14+
• InChIKey: XHZPNWWRFSERBP-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(dicyclopropylmethyl)amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(dicyclopropylmethyl)amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-1,1-dicyclopropylmethanamine

理论计算性质

JChem

• Log P: 2.761358
• 摩尔折射率: 113.8328 cm^3
• 极化性: 43.833416 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33965367
• LogD (pH = 7.4): 1.0116249

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1