N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 327550
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC2CCC2)cocc1
• Canonical SMILES: O=C(c1cocc1)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(14-6-7-21-11-14)18-16-10-19(8-12-2-1-3-12)9-15(16)13-4-5-13/h6-7,11-13,15-16H,1-5,8-10H2,(H,18,20)/t15-,16+/m1/s1
• InChIKey: KFEMJCKEXUAAQA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]furan-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.131896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.213322
• LogD (pH = 7.4): 0.18523772
• Log P: 2.1269855
• 摩尔折射率: 81.439 cm^3
• 极化性: 31.470436 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.45
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5