1-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 353391
• 分子式: C20H26ClN5O3
• 平均质量: 419.90514
• 单一同位素质量: 419.1724174
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(=O)NCC1)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(c1CN1CCNC(=O)CC1)cc(cc2)Cl
• InChI: InChI=1S/C20H26ClN5O3/c1-13-9-25(10-14(2)29-13)20(28)19-16(12-24-7-5-18(27)22-6-8-24)26-11-15(21)3-4-17(26)23-19/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,22,27)/t13-,14+
• InChIKey: TUVUKCPBZLQHBQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.379283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4593523
• LogD (pH = 7.4): 0.4430826
• Log P: 0.4836889
• 摩尔折射率: 111.1072 cm^3
• 极化性: 42.143692 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.98
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3