methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 456033
• 分子式: C23H32N2O4S2
• 平均质量: 464.64118
• 单一同位素质量: 464.18034951
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H32N2O4S2/c1-23(2)16-7-6-15(18(23)12-16)13-24-11-8-17-19(14-24)30-22(20(17)21(26)29-3)31(27,28)25-9-4-5-10-25/h6,16,18H,4-5,7-14H2,1-3H3/t16-,18-/m0/s1
• InChIKey: HVANJEFEAWRMFL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4222746
• LogD (pH = 7.4): 3.4743152
• Log P: 3.5355332
• 摩尔折射率: 123.7134 cm^3
• 极化性: 48.352203 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.91
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4