methyl 2-[(4aS,8aR)-decahydroisoquinoline-2-sulfonyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 643428
• 分子式: C23H32N4O4S2
• 平均质量: 492.65458
• 单一同位素质量: 492.18649752
• SMILES: c1(S(=O)(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(c2c(s1)CN(Cc1cn(nc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CC[C@H]2[C@H](C1)CCCC2)Cc1cnn(c1)C
• InChI: InChI=1S/C23H32N4O4S2/c1-25-12-16(11-24-25)13-26-9-8-19-20(15-26)32-23(21(19)22(28)31-2)33(29,30)27-10-7-17-5-3-4-6-18(17)14-27/h11-12,17-18H,3-10,13-15H2,1-2H3/t17-,18-/m0/s1
• InChIKey: QFOBJLPHZQSPRM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4aS,8aR)-decahydroisoquinoline-2-sulfonyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylsulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Log P: 3.170371
• 摩尔折射率: 140.0147 cm^3
• 极化性: 50.150658 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9401486
• LogD (pH = 7.4): 3.1665647

Provided by Chembridge

• Log P: 3.28
• LOG S: -3.67
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 0