N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 332523
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc2c([nH]1)ccs2)CC1CCCN1CC
• InChI: InChI=1S/C23H36N4O2S/c1-3-26-9-4-5-19(26)17-27(16-18-6-10-25(11-7-18)12-13-29-2)23(28)21-15-22-20(24-21)8-14-30-22/h8,14-15,18-19,24H,3-7,9-13,16-17H2,1-2H3
• InChIKey: SPMCMHFKJFYLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.876959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.593404
• LogD (pH = 7.4): -0.19645959
• Log P: 2.0828342
• 摩尔折射率: 124.0752 cm^3
• 极化性: 48.768425 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -2.68
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 7