methyl 2-[(4aS,8aR)-decahydroisoquinoline-2-sulfonyl]-6-(pyridin-3-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 616600
• 分子式: C24H31N3O4S2
• 平均质量: 489.65064
• 单一同位素质量: 489.17559849
• SMILES: c1(S(=O)(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(c2c(s1)CN(Cc1cnccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CC[C@H]2[C@H](C1)CCCC2)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O4S2/c1-31-23(28)22-20-9-11-26(14-17-5-4-10-25-13-17)16-21(20)32-24(22)33(29,30)27-12-8-18-6-2-3-7-19(18)15-27/h4-5,10,13,18-19H,2-3,6-9,11-12,14-16H2,1H3/t18-,19-/m0/s1
• InChIKey: OGAUKNHIGJYZQK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4aS,8aR)-decahydroisoquinoline-2-sulfonyl]-6-(pyridin-3-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(4aS,8aR)-octahydro-1H-isoquinoline-2-sulfonyl]-6-(pyridin-3-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylsulfonyl]-6-(3-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.250076
• LogD (pH = 7.4): 3.5200465
• Log P: 3.5248384
• 摩尔折射率: 128.9544 cm^3
• 极化性: 50.651783 Å^3
• 极化表面积: 79.81 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: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.47
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4