5-tert-butyl-4-{[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 531604
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@H]([C@@H](NC(=O)C)C1)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-11(23)21-15-10-22(9-14(15)12-5-6-12)8-13-7-16(18(20)24)25-17(13)19(2,3)4/h7,12,14-15H,5-6,8-10H2,1-4H3,(H2,20,24)(H,21,23)/t14-,15+/m1/s1
• InChIKey: UDZBEQICLVSQPS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]methyl}furan-2-carboxamide
• 别名: 4-{[(3R*,4S*)-3-(acetylamino)-4-cyclopropyl-1-pyrrolidinyl]methyl}-5-tert-butyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.717326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5077381
• LogD (pH = 7.4): 0.26121783
• Log P: 1.0078369
• 摩尔折射率: 96.3374 cm^3
• 极化性: 37.030186 Å^3
• 极化表面积: 88.57 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: 2
• Log P: 0.86
• LOG S: -2.47
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6