1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 641984
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)Cc2n3c(=NCCC3)sc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H24N4O2S/c1-25-15-5-3-13(4-6-15)16-10-22(11-17(16)20)18(24)9-14-12-26-19-21-7-2-8-23(14)19/h3-6,12,16-17H,2,7-11,20H2,1H3/t16-,17+/m1/s1
• InChIKey: ROCUNWGIBILRAE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: (3R*,4S*)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.905597
• LogD (pH = 7.4): -1.436425
• Log P: 0.25726914
• 摩尔折射率: 105.0375 cm^3
• 极化性: 40.20456 Å^3
• 极化表面积: 71.16 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 71.16 Å^2
• 可自由旋转的化学键: 4