(2R,6S)-4-(5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-2,6-dimethylmorpholine

• ChemBase编号: 581851
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC2CC2)CC1)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(c1CN1CCN(CC1)CC1CC1)ccs2
• InChI: InChI=1S/C21H31N5O2S/c1-15-11-25(12-16(2)28-15)20(27)19-18(26-9-10-29-21(26)22-19)14-24-7-5-23(6-8-24)13-17-3-4-17/h9-10,15-17H,3-8,11-14H2,1-2H3/t15-,16+
• InChIKey: VESBVKFBNCOIQK-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-2,6-dimethylmorpholine
• 别名: 5-{[4-(cyclopropylmethyl)-1-piperazinyl]methyl}-6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}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): -1.2987326
• LogD (pH = 7.4): 0.45167282
• Log P: 1.5808378
• 摩尔折射率: 126.3366 cm^3
• 极化性: 44.01917 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.7
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5