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

• ChemBase编号: 466695
• 分子式: C21H28ClN5O3
• 平均质量: 433.93172
• 单一同位素质量: 433.18806746
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN[C@@H]1C(=O)NCCCC1)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(c1CN[C@H]1CCCCNC1=O)cc(cc2)Cl
• InChI: InChI=1S/C21H28ClN5O3/c1-13-10-26(11-14(2)30-13)21(29)19-17(27-12-15(22)6-7-18(27)25-19)9-24-16-5-3-4-8-23-20(16)28/h6-7,12-14,16,24H,3-5,8-11H2,1-2H3,(H,23,28)/t13-,14+,16-/m0/s1
• InChIKey: IJCDHQNWDVWVTN-LZWOXQAQSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]azepan-2-one
• IUPAC传统名: (3S)-3-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]azepan-2-one
• 别名: (3S)-3-{[(6-chloro-2-{[(2R,6S)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]amino}-2-azepanone

理论计算性质

JChem

• Acid pKa: 13.211069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8688015
• LogD (pH = 7.4): 0.7523164
• Log P: 1.0974755
• 摩尔折射率: 114.9694 cm^3
• 极化性: 43.975258 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.46
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4