N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 616960
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O4S/c1-11-8-14(12(2)23-11)17(20)18-16-10-19(6-7-24(3,21)22)9-15(16)13-4-5-13/h8,13,15-16H,4-7,9-10H2,1-3H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: WTLWNQGPIREFDO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.694055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1638461
• LogD (pH = 7.4): -0.08517178
• Log P: -0.01934532
• 摩尔折射率: 93.2628 cm^3
• 极化性: 36.275482 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: 1.1
• LOG S: -2.72
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6