(2R,6S)-4-(6-chloro-3-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine

• ChemBase编号: 602577
• 分子式: C24H31ClN4O2
• 平均质量: 442.98154
• 单一同位素质量: 442.21355393
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@@H](C=CC[C@H]1CC=C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C24H31ClN4O2/c1-5-7-20-9-6-8-16(2)28(20)15-21-23(26-22-11-10-19(25)14-29(21)22)24(30)27-12-17(3)31-18(4)13-27/h5-6,8,10-11,14,16-18,20H,1,7,9,12-13,15H2,2-4H3/t16-,17-,18+,20-/m1/s1
• InChIKey: VLHPFROMLPCJKS-FTEYMNFISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(6-chloro-3-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(6-chloro-3-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine
• 别名: 3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]methyl}-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): 1.8308141
• LogD (pH = 7.4): 3.3939943
• Log P: 3.6640894
• 摩尔折射率: 126.6846 cm^3
• 极化性: 47.74492 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.18
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5