(3S,4R)-3-(dimethylamino)-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 333525
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)NCc2occc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H25N3O3/c1-21(2)18-13-22(19(23)20-11-16-5-4-10-25-16)12-17(18)14-6-8-15(24-3)9-7-14/h4-10,17-18H,11-13H2,1-3H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: FLXWHMGJJWYKQM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N-(2-furylmethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.523987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3620423
• LogD (pH = 7.4): 0.38901678
• Log P: 1.5142168
• 摩尔折射率: 96.3965 cm^3
• 极化性: 37.17765 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.18
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5