N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 572018
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)NC(=O)Cc2cscc2)C2CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(oc1C)C)Cc1ccsc1
• InChI: InChI=1S/C20H24N2O3S/c1-12-7-16(13(2)25-12)20(24)22-9-17(15-3-4-15)18(10-22)21-19(23)8-14-5-6-26-11-14/h5-7,11,15,17-18H,3-4,8-10H2,1-2H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: AOORYJFUHPLFKO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,5-dimethyl-3-furoyl)pyrrolidin-3-yl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.006137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1426382
• LogD (pH = 7.4): 2.1426382
• Log P: 2.1426382
• 摩尔折射率: 101.2943 cm^3
• 极化性: 38.17228 Å^3
• 极化表面积: 62.55 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: 2.12
• LOG S: -3.73
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5