(4aS,8aR)-2-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-decahydroisoquinoline

• ChemBase编号: 548965
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1C[C@H]2[C@H](CC1)CCCC2)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(c1CN1CC[C@H]3[C@H](C1)CCCC3)cc(cc2)Cl
• InChI: InChI=1S/C24H33ClN4O2/c1-16-11-28(12-17(2)31-16)24(30)23-21(29-14-20(25)7-8-22(29)26-23)15-27-10-9-18-5-3-4-6-19(18)13-27/h7-8,14,16-19H,3-6,9-13,15H2,1-2H3/t16-,17+,18-,19-/m0/s1
• InChIKey: AOHKGAZLYUTLPW-RDGPPVDQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]decahydroisoquinoline

理论计算性质

JChem

• Log P: 3.451254
• 摩尔折射率: 124.1353 cm^3
• 极化性: 47.507977 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.088927
• LogD (pH = 7.4): 2.8377724

Provided by Chembridge

• Log P: 4.39
• LOG S: -4.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0