2-(3-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 721141
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(OCC(=O)N)ccc1)N(C)C)C(C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)16-10-21(11-17(16)20(3)4)9-14-6-5-7-15(8-14)23-12-18(19)22/h5-8,13,16-17H,9-12H2,1-4H3,(H2,19,22)/t16-,17+/m0/s1
• InChIKey: PDFRZPZIAOZROK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.295624
• LogD (pH = 7.4): -0.9189591
• Log P: 1.6057698
• 摩尔折射率: 93.1224 cm^3
• 极化性: 36.633884 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.7
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7