N-[(3S,4R)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 493506
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1occc1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccco1
• InChI: InChI=1S/C20H24N2O2/c1-14-4-6-15(7-5-14)18-12-22(11-17-3-2-10-24-17)13-19(18)21-20(23)16-8-9-16/h2-7,10,16,18-19H,8-9,11-13H2,1H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: MZEBTKLIUVXYNW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(2-furylmethyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.314553
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18665266
• LogD (pH = 7.4): 1.9605227
• Log P: 2.851299
• 摩尔折射率: 93.9036 cm^3
• 极化性: 36.398296 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.82
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5