1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase编号: 434369
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CCc1oc(cc1)c1ccc(cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CCc1ccc(o1)c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C21H28N2O3/c1-15-4-6-16(7-5-15)20-10-8-19(26-20)9-11-21(25)23-13-17(22(2)3)12-18(23)14-24/h4-8,10,17-18,24H,9,11-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: RSIHFWWYEWEDLP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• 别名: ((2S,4R)-4-(dimethylamino)-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.0915985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8576567
• LogD (pH = 7.4): 0.8936382
• Log P: 2.0174708
• 摩尔折射率: 102.7302 cm^3
• 极化性: 40.95436 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6