5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 669212
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(cc(oc1CC)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-2-18-15(13-23-9-5-6-10-23)12-19(26-18)21(25)22-20-16-8-4-3-7-14(16)11-17(20)24/h3-4,7-8,12,17,20,24H,2,5-6,9-11,13H2,1H3,(H,22,25)/t17-,20+/m0/s1
• InChIKey: RLEGUBFSSHSLMB-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21141438
• LogD (pH = 7.4): 1.5616335
• Log P: 2.3708806
• 摩尔折射率: 101.7363 cm^3
• 极化性: 38.644287 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5