N-[(3R,4S)-4-cyclopropyl-1-(furan-3-ylmethyl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 350355
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1)Cc1cocc1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cocc1
• InChI: InChI=1S/C17H24N2O2/c20-17(14-2-1-3-14)18-16-10-19(8-12-6-7-21-11-12)9-15(16)13-4-5-13/h6-7,11,13-16H,1-5,8-10H2,(H,18,20)/t15-,16+/m1/s1
• InChIKey: HBGSGMMNLUPIQP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(furan-3-ylmethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(furan-3-ylmethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-furylmethyl)-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.59308785
• LogD (pH = 7.4): 1.1802232
• Log P: 1.9965031
• 摩尔折射率: 80.8383 cm^3
• 极化性: 31.678598 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
• Acid pKa: 15.2601795

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.66
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5