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

• ChemBase编号: 501003
• 分子式: C22H31N5O3S
• 平均质量: 445.57824
• 单一同位素质量: 445.21476088
• SMILES: c1(c(n2c(n1)scc2)CN1CC(=O)N(CC1)C1CCCC1)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(C(=O)C1)C1CCCC1)ccs2
• InChI: InChI=1S/C22H31N5O3S/c1-15-11-25(12-16(2)30-15)21(29)20-18(27-9-10-31-22(27)23-20)13-24-7-8-26(19(28)14-24)17-5-3-4-6-17/h9-10,15-17H,3-8,11-14H2,1-2H3/t15-,16+
• InChIKey: HRQCZNHSBVQFQI-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1775507
• LogD (pH = 7.4): 1.253649
• Log P: 1.2547107
• 摩尔折射率: 130.4889 cm^3
• 极化性: 45.582703 Å^3
• 极化表面积: 70.39 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: 2.29
• LOG S: -2.61
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4