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

• ChemBase编号: 702208
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(C(=O)C)CCC1)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(c1CN1CCCN(CC1)C(=O)C)ccs2
• InChI: InChI=1S/C20H29N5O3S/c1-14-11-24(12-15(2)28-14)19(27)18-17(25-9-10-29-20(25)21-18)13-22-5-4-6-23(8-7-22)16(3)26/h9-10,14-15H,4-8,11-13H2,1-3H3/t14-,15+
• InChIKey: FSWWLRMIJXBADE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 5-[(4-acetyl-1,4-diazepan-1-yl)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): -0.8699192
• LogD (pH = 7.4): 0.045051597
• Log P: 0.08711464
• 摩尔折射率: 123.5312 cm^3
• 极化性: 42.634724 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -1.25
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3