5-(methoxymethyl)-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 714839
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)NC)C(C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)NC
• InChI: InChI=1S/C18H29N3O4/c1-12(2)14-9-21(8-7-17(22)19-3)10-15(14)20-18(23)16-6-5-13(25-16)11-24-4/h5-6,12,14-15H,7-11H2,1-4H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1
• InChIKey: IDQJKXVZOBSQLE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[2-(methylcarbamoyl)ethyl]pyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(methylamino)-3-oxopropyl]-3-pyrrolidinyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.955709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.831021
• LogD (pH = 7.4): -1.1339142
• Log P: 0.21307388
• 摩尔折射率: 95.5232 cm^3
• 极化性: 36.70777 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8