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

• ChemBase编号: 790684
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2cocc2)C1)C1CC1)C
• Canonical SMILES: O=C(c1cocc1)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O4S/c1-22(19,20)7-5-17-8-13(11-2-3-11)14(9-17)16-15(18)12-4-6-21-10-12/h4,6,10-11,13-14H,2-3,5,7-9H2,1H3,(H,16,18)/t13-,14+/m1/s1
• InChIKey: IWPZTDDHTSDLNK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.131888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5222086
• LogD (pH = 7.4): -0.47833782
• Log P: -0.41846797
• 摩尔折射率: 82.9634 cm^3
• 极化性: 32.759212 Å^3
• 极化表面积: 79.62 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: 0.18
• LOG S: -3.04
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6