3-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}-N-phenylpropanamide

• ChemBase编号: 494218
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(Nc1ccccc1)CCNCC1(CCNC1)O
• Canonical SMILES: O=C(Nc1ccccc1)CCNCC1(O)CNCC1
• InChI: InChI=1S/C14H21N3O2/c18-13(17-12-4-2-1-3-5-12)6-8-15-10-14(19)7-9-16-11-14/h1-5,15-16,19H,6-11H2,(H,17,18)
• InChIKey: SHRWNQUUCCWPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}-N-phenylpropanamide
• IUPAC传统名: 3-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}-N-phenylpropanamide
• 别名: N~3~-[(3-hydroxypyrrolidin-3-yl)methyl]-N~1~-phenyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.77941
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -5.776712
• LogD (pH = 7.4): -3.7716563
• Log P: -0.22611538
• 摩尔折射率: 75.2276 cm^3
• 极化性: 29.200333 Å^3
• 极化表面积: 73.39 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: 4
• Log P: -0.43
• LOG S: -2.06
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6