4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide

• ChemBase编号: 639487
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N(c1nccc2c1cccc2)C(=O)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1nccc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-18-10-12-24(14-18)13-15-5-7-17(8-6-15)21(26)23-20-19-4-2-1-3-16(19)9-11-22-20/h1-9,11,18,25H,10,12-14H2,(H,22,23,26)/t18-/m0/s1
• InChIKey: VIZMUEVRUOWIAV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide
• IUPAC传统名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide
• 别名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-isoquinolin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.936071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22976501
• LogD (pH = 7.4): 1.5261927
• Log P: 2.6308892
• 摩尔折射率: 103.5999 cm^3
• 极化性: 40.196384 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4