1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 614568
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C20H26N4OS/c1-14-4-6-15(7-5-14)17-11-23(12-18(17)22(2)3)19(25)10-16-13-26-20-21-8-9-24(16)20/h4-7,13,17-18H,8-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: XSPWCVUTLPZBHB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: (3S*,4R*)-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8587027
• LogD (pH = 7.4): 0.49915078
• Log P: 1.6840304
• 摩尔折射率: 108.8194 cm^3
• 极化性: 41.291145 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4