N-[(3S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 481916
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)17-11-22(12-18(17)20-14(3)23)19(24)10-15-6-8-16(9-7-15)21(4)5/h6-9,13,17-18H,10-12H2,1-5H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: NZEUKXURELBEAU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[4-(dimethylamino)phenyl]acetyl}-4-isopropyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.795491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4461131
• LogD (pH = 7.4): 1.5390991
• Log P: 1.5404235
• 摩尔折射率: 96.936 cm^3
• 极化性: 37.092518 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5