N-[(3S,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 449740
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1ccnc(c1OC)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H25N3O4/c1-12-5-6-17(26-12)14-9-22(10-15(14)21-13(2)23)11-16-19(25-4)18(24-3)7-8-20-16/h5-8,14-15H,9-11H2,1-4H3,(H,21,23)/t14-,15-/m1/s1
• InChIKey: FYKHADVKFIKXPI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.850998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66703016
• LogD (pH = 7.4): 0.35388166
• Log P: 0.41127136
• 摩尔折射率: 96.6534 cm^3
• 极化性: 37.609203 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.94
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6