1-oxo-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 442558
• 分子式: C19H16N2O2
• 平均质量: 304.34254
• 单一同位素质量: 304.12117776
• SMILES: c1(C(=O)N[C@H]2[C@@H](C2)c2ccccc2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H16N2O2/c22-18-14-9-5-4-8-13(14)16(11-20-18)19(23)21-17-10-15(17)12-6-2-1-3-7-12/h1-9,11,15,17H,10H2,(H,20,22)(H,21,23)/t15-,17+/m0/s1
• InChIKey: KPZJYEIUKVGGBM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 1-oxo-N-[(1R,2S)-2-phenylcyclopropyl]-2H-isoquinoline-4-carboxamide
• 别名: 1-oxo-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.196391
• LogD (pH = 7.4): 2.1963668
• Log P: 2.1963918
• 摩尔折射率: 87.9317 cm^3
• 极化性: 33.376236 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.97
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3