1-(5-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase编号: 821594
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(c(n2c(n1)scc2)CN1[C@@H](C=CC[C@H]1CC=C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C23H32N4OS/c1-3-10-19-12-9-11-18(2)27(19)17-20-21(24-23-26(20)15-16-29-23)22(28)25-13-7-5-4-6-8-14-25/h3,9,11,15-16,18-19H,1,4-8,10,12-14,17H2,2H3/t18-,19-/m1/s1
• InChIKey: UTHIUJQHCOAGDF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]methyl}-6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1716871
• LogD (pH = 7.4): 3.831314
• Log P: 4.2186
• 摩尔折射率: 132.8877 cm^3
• 极化性: 45.700596 Å^3
• 极化表面积: 40.85 Å^2