(2R,6R)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 472271
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(n2c(nc(c2)c2cc(OC)ccc2)sc1)C(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1csc2n1cc(n2)c1cccc(c1)OC)C
• InChI: InChI=1S/C22H23N3O2S/c1-4-7-17-10-5-8-15(2)25(17)21(26)20-14-28-22-23-19(13-24(20)22)16-9-6-11-18(12-16)27-3/h4-6,8-9,11-15,17H,1,7,10H2,2-3H3/t15-,17-/m1/s1
• InChIKey: DMSHFFYVWKBBTG-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0256977
• LogD (pH = 7.4): 4.027234
• Log P: 4.0272536
• 摩尔折射率: 124.6004 cm^3
• 极化性: 43.644627 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.44
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4