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

• ChemBase编号: 857879
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCCC2)C1)c1ccccc1)CC(=O)N
• Canonical SMILES: O=C(CN1CCCCC1=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C19H26N4O3/c20-17(24)12-22-10-15(14-6-2-1-3-7-14)16(11-22)21-18(25)13-23-9-5-4-8-19(23)26/h1-3,6-7,15-16H,4-5,8-13H2,(H2,20,24)(H,21,25)/t15-,16+/m1/s1
• InChIKey: OUJNTIMKTQLGFL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-phenyl-3-pyrrolidinyl]-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.248771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9310884
• LogD (pH = 7.4): -0.8347142
• Log P: -0.76563317
• 摩尔折射率: 97.563 cm^3
• 极化性: 37.979874 Å^3
• 极化表面积: 95.74 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: 2
• Log P: 0.15
• LOG S: -3.25
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6