N-[(3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 471783
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)COC)c1cc(OC)ccc1)C1CCCC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1c1cccc(c1)OC)C1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-23-13-19(22)20-18-12-21(15-7-3-4-8-15)11-17(18)14-6-5-9-16(10-14)24-2/h5-6,9-10,15,17-18H,3-4,7-8,11-13H2,1-2H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: KISCHHJXKHTBHZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-(3-methoxyphenyl)-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.053532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2224791
• LogD (pH = 7.4): 0.4856104
• Log P: 1.7962707
• 摩尔折射率: 93.7895 cm^3
• 极化性: 36.911613 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6