(6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one

• ChemBase编号: 3579
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: S1C(=O)NN=C([C@H]1C)c1cc2c(cc1)N(CCC2)C(=O)c1cc(OC)c(OC)cc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCc2c1ccc(c2)C1=NNC(=O)S[C@@H]1C
• InChI: InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
• InChIKey: IZLRMTJLQCLMKF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
• IUPAC传统名: (6R)-5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
• 别名: 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One

登记号

• PubChem SID: 46508463; 160967017
• PubChem CID: 446286

理论计算性质

JChem

• Acid pKa: 11.361871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4118447
• LogD (pH = 7.4): 3.411809
• Log P: 3.411851
• 摩尔折射率: 116.8719 cm^3
• 极化性: 44.45149 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.61
• LOG S: -4.33
• 溶解度: 1.97e-02 g/l

详细说明

DrugBank - DB03944

Drug information: experimental