{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 630160
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c1(nc2n(c1CNCC[C@H]1[C@H]3C=C[C@H](C3)C1)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCC[C@@H]1C[C@H]3C[C@@H]1C=C3)ccs2
• InChI: InChI=1S/C22H31N5OS/c1-25-7-2-8-26(10-9-25)21(28)20-19(27-11-12-29-22(27)24-20)15-23-6-5-18-14-16-3-4-17(18)13-16/h3-4,11-12,16-18,23H,2,5-10,13-15H2,1H3/t16-,17+,18-/m1/s1
• InChIKey: IZMGRFCBYIGYLQ-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4383044
• LogD (pH = 7.4): -0.15368956
• Log P: 1.6472429
• 摩尔折射率: 130.2868 cm^3
• 极化性: 44.903767 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.46
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6