(1R,2S)-N-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-phenylcyclohexan-1-amine

• ChemBase编号: 851319
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(nc2n(c1CN[C@H]1[C@H](c3ccccc3)CCCC1)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN[C@@H]1CCCC[C@H]1c1ccccc1)ccs2
• InChI: InChI=1S/C25H33N5OS/c1-28-12-7-13-29(15-14-28)24(31)23-22(30-16-17-32-25(30)27-23)18-26-21-11-6-5-10-20(21)19-8-3-2-4-9-19/h2-4,8-9,16-17,20-21,26H,5-7,10-15,18H2,1H3/t20-,21+/m0/s1
• InChIKey: NSJLXPMSKKDKRH-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-phenylcyclohexan-1-amine
• IUPAC传统名: (1R,2S)-N-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-phenylcyclohexan-1-amine
• 别名: (1R*,2S*)-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-phenylcyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0556586
• LogD (pH = 7.4): 1.0611483
• Log P: 3.1605701
• 摩尔折射率: 141.634 cm^3
• 极化性: 49.86058 Å^3
• 极化表面积: 52.88 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.89
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5