N-[(3R,4S)-4-cyclopropyl-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 556209
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1(C(=O)c2cc(OC)ccc2)C[C@@H]([C@@H](NC(=O)C(=O)c2occc2)C1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C21H22N2O5/c1-27-15-5-2-4-14(10-15)21(26)23-11-16(13-7-8-13)17(12-23)22-20(25)19(24)18-6-3-9-28-18/h2-6,9-10,13,16-17H,7-8,11-12H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: BPTUPGQXOHOHLL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.6217165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6048965
• LogD (pH = 7.4): 1.6048738
• Log P: 1.6048969
• 摩尔折射率: 101.1199 cm^3
• 极化性: 38.578083 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.0
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6