3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 564620
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C22H26N2O2/c25-19-11-12-24(15-19)14-16-5-3-8-18(13-16)22(26)23-21-10-4-7-17-6-1-2-9-20(17)21/h3-5,7-8,10,13,19,25H,1-2,6,9,11-12,14-15H2,(H,23,26)/t19-/m0/s1
• InChIKey: AQCDFXDONXUPGG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.222312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3870838
• LogD (pH = 7.4): 3.1294405
• Log P: 3.7168815
• 摩尔折射率: 106.4753 cm^3
• 极化性: 40.046227 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4