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

• ChemBase编号: 632529
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC1)CC(=O)N[C@@H]1[C@H](CN(C1)CCOCC)c1ccccc1
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CN1CCCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-2-26-12-11-22-13-17(16-7-4-3-5-8-16)18(14-22)21-19(24)15-23-10-6-9-20(23)25/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: UAWBZETYJBWLLX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.44905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1841462
• LogD (pH = 7.4): -0.41023615
• Log P: 0.42858988
• 摩尔折射率: 100.8473 cm^3
• 极化性: 39.290405 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8