5-chloro-2-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 474505
• 分子式: C22H25ClN4O2S
• 平均质量: 444.9775
• 单一同位素质量: 444.13867474
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(CC1)c(Cl)ccc2)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(c1CN1CCc3c(C1)cccc3Cl)ccs2
• InChI: InChI=1S/C22H25ClN4O2S/c1-14-10-26(11-15(2)29-14)21(28)20-19(27-8-9-30-22(27)24-20)13-25-7-6-17-16(12-25)4-3-5-18(17)23/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3/t14-,15+
• InChIKey: HMBMNMHYNXBZCP-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6442428
• LogD (pH = 7.4): 3.301456
• Log P: 3.3215473
• 摩尔折射率: 131.0715 cm^3
• 极化性: 45.405815 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.36
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3