N-ethyl-5-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 329901
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: s1c(C2N(Cc3cc4c(N(CCC4)C)cc3)CCC2)ccc1C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C22H29N3OS/c1-3-23-22(26)21-11-10-20(27-21)19-7-5-13-25(19)15-16-8-9-18-17(14-16)6-4-12-24(18)2/h8-11,14,19H,3-7,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: IANPLLSPYAUDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-{1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-ethyl-5-{1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.958106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4863323
• LogD (pH = 7.4): 3.280715
• Log P: 4.1736264
• 摩尔折射率: 114.1614 cm^3
• 极化性: 42.804413 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5