N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 349561
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN1CCC(CC1)O)c1ccccc1)C(=O)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C
• InChI: InChI=1S/C19H27N3O3/c1-14(23)22-11-17(15-5-3-2-4-6-15)18(12-22)20-19(25)13-21-9-7-16(24)8-10-21/h2-6,16-18,24H,7-13H2,1H3,(H,20,25)/t17-,18+/m1/s1
• InChIKey: JEVWERNHXVIWOU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-phenyl-3-pyrrolidinyl]-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.981616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3620484
• LogD (pH = 7.4): -0.95524764
• Log P: -0.7901859
• 摩尔折射率: 95.8842 cm^3
• 极化性: 37.379345 Å^3
• 极化表面积: 72.88 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: 0.72
• LOG S: -2.33
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4