N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 469451
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N2O2/c23-18-11-13-5-1-2-7-16(13)20(18)22-19(24)10-9-14-12-21-17-8-4-3-6-15(14)17/h1-8,12,18,20-21,23H,9-11H2,(H,22,24)/t18-,20+/m0/s1
• InChIKey: NKSIZDWFYOWPCZ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-indol-3-yl)propanamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.5064
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7648518
• LogD (pH = 7.4): 2.7648516
• Log P: 2.764852
• 摩尔折射率: 93.3269 cm^3
• 极化性: 37.293705 Å^3
• 极化表面积: 65.12 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: 3
• Log P: 2.52
• LOG S: -3.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4