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

• ChemBase编号: 431484
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCCCC1)CC(=O)N[C@@H]1[C@H](CN(C1)CCO)c1ccccc1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)NC(=O)CN1CCCCCC1=O)c1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-12-11-22-13-17(16-7-3-1-4-8-16)18(14-22)21-19(25)15-23-10-6-2-5-9-20(23)26/h1,3-4,7-8,17-18,24H,2,5-6,9-15H2,(H,21,25)/t17-,18+/m1/s1
• InChIKey: QIUVWZJGWOKHDQ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.21397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.159938
• LogD (pH = 7.4): -0.39460787
• Log P: 0.31779277
• 摩尔折射率: 100.5495 cm^3
• 极化性: 39.218433 Å^3
• 极化表面积: 72.88 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: 1.54
• LOG S: -3.14
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6