N-[(3S,4R)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 482574
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)CC1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC1CC1
• InChI: InChI=1S/C17H24N2O2/c1-12(20)18-17-11-19(9-13-3-4-13)10-16(17)14-5-7-15(21-2)8-6-14/h5-8,13,16-17H,3-4,9-11H2,1-2H3,(H,18,20)/t16-,17+/m0/s1
• InChIKey: MUBAJNOFDFRKFV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.702475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7192543
• LogD (pH = 7.4): -0.060512424
• Log P: 1.3962677
• 摩尔折射率: 82.8649 cm^3
• 极化性: 32.53591 Å^3
• 极化表面积: 41.57 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: 1.96
• LOG S: -2.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5