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

• ChemBase编号: 371093
• 分子式: C21H30ClN5O3
• 平均质量: 435.9476
• 单一同位素质量: 435.20371753
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN[C@H](C(=O)N)CC(C)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H30ClN5O3/c1-12(2)7-16(20(23)28)24-8-17-19(25-18-6-5-15(22)11-27(17)18)21(29)26-9-13(3)30-14(4)10-26/h5-6,11-14,16,24H,7-10H2,1-4H3,(H2,23,28)/t13-,14+,16-/m0/s1
• InChIKey: JHNHNRCMXJDMAW-LZWOXQAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33149716
• LogD (pH = 7.4): 1.2894462
• Log P: 1.6343515
• 摩尔折射率: 116.3529 cm^3
• 极化性: 44.69189 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.09
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6