N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 649767
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)CO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C21H23N3O3/c1-27-21-17(10-13-5-4-8-18(13)24-21)20(26)23-15(12-25)9-14-11-22-19-7-3-2-6-16(14)19/h2-3,6-7,10-11,15,22,25H,4-5,8-9,12H2,1H3,(H,23,26)/t15-/m0/s1
• InChIKey: DLKURNYJOYIPEM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.496844
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.629295
• LogD (pH = 7.4): 2.6298318
• Log P: 2.629839
• 摩尔折射率: 103.5269 cm^3
• 极化性: 40.364056 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.03
• LOG S: -4.45
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6