N-[(3R,4S)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 431278
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCOC)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1c1ccc(cc1)OC)C1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-12-11-20(23)21-19-14-22(16-5-3-4-6-16)13-18(19)15-7-9-17(25-2)10-8-15/h7-10,16,18-19H,3-6,11-14H2,1-2H3,(H,21,23)/t18-,19+/m1/s1
• InChIKey: OAPLNVIVLPMURV-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1773567
• LogD (pH = 7.4): 0.40679854
• Log P: 2.0332835
• 摩尔折射率: 98.4889 cm^3
• 极化性: 38.75277 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7