N-[(3S,5S)-1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 527318
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)[C@H]2N(C[C@@H](NC(=O)c3occc3)C2)C)Cc2c(CC1)cccc2
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N1CCc2c(C1)cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O3/c1-22-13-16(21-19(24)18-7-4-10-26-18)11-17(22)20(25)23-9-8-14-5-2-3-6-15(14)12-23/h2-7,10,16-17H,8-9,11-13H2,1H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: WDJUQWXDGCRFJE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-3-yl]furan-2-carboxamide
• 别名: N-[(3S,5S)-5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-methylpyrrolidin-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.121988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.055677857
• LogD (pH = 7.4): 1.1080866
• Log P: 1.169366
• 摩尔折射率: 98.3774 cm^3
• 极化性: 37.4838 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3