(2R,6S)-2,6-dimethyl-4-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)morpholine

• ChemBase编号: 622373
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)c1ccncc1)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(c1CN1CCC(CC1)c1ccncc1)ccs2
• InChI: InChI=1S/C23H29N5O2S/c1-16-13-27(14-17(2)30-16)22(29)21-20(28-11-12-31-23(28)25-21)15-26-9-5-19(6-10-26)18-3-7-24-8-4-18/h3-4,7-8,11-12,16-17,19H,5-6,9-10,13-15H2,1-2H3/t16-,17+
• InChIKey: UEVUOJFZFYIHPI-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[4-(4-pyridinyl)-1-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.092986025
• LogD (pH = 7.4): 1.6616002
• Log P: 2.0066578
• 摩尔折射率: 132.9732 cm^3
• 极化性: 46.3068 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.72
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4