1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 751261
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C24H27N3O2S/c28-23(27-13-9-18-3-1-2-4-19(18)16-27)6-5-17-7-11-26(12-8-17)24(29)21-15-22-20(25-21)10-14-30-22/h1-4,10,14-15,17,25H,5-9,11-13,16H2
• InChIKey: LEAAGEUQKCTWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)propan-1-one
• 别名: 2-{3-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 9.813581
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2875826
• LogD (pH = 7.4): 3.286134
• Log P: 3.2876012
• 摩尔折射率: 119.8795 cm^3
• 极化性: 46.611744 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.39
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4