N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 329431
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)C2CCC2)CN(C1)CCS(=O)(=O)C
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-12-6-7-16(23-12)14-10-19(8-9-24(2,21)22)11-15(14)18-17(20)13-4-3-5-13/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,18,20)/t14-,15-/m0/s1
• InChIKey: LTXOTVRNZWTJIT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-4-(5-methyl-2-furyl)-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65542114
• LogD (pH = 7.4): 0.021104546
• Log P: 0.042398736
• 摩尔折射率: 91.8611 cm^3
• 极化性: 36.552544 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: 0.83
• LOG S: -2.49
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6