N-[(3S,4R)-4-(propan-2-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 781968
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cscc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccsc1
• InChI: InChI=1S/C14H22N2OS/c1-10(2)13-7-16(6-12-4-5-18-9-12)8-14(13)15-11(3)17/h4-5,9-10,13-14H,6-8H2,1-3H3,(H,15,17)/t13-,14+/m0/s1
• InChIKey: PWOTUULYXZJQAG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(3-thienylmethyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.8495035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1245308
• LogD (pH = 7.4): 0.5907154
• Log P: 1.8760605
• 摩尔折射率: 75.2327 cm^3
• 极化性: 29.39508 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4