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

• ChemBase编号: 770442
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)CC1CCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)CC1CCC1
• InChI: InChI=1S/C16H24N2O2/c1-11-6-7-16(20-11)14-9-18(8-13-4-3-5-13)10-15(14)17-12(2)19/h6-7,13-15H,3-5,8-10H2,1-2H3,(H,17,19)/t14-,15-/m1/s1
• InChIKey: GTZDROXTUKXHLD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(cyclobutylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(cyclobutylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(cyclobutylmethyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.455856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7624245
• LogD (pH = 7.4): -0.11033709
• Log P: 1.3634872
• 摩尔折射率: 78.3365 cm^3
• 极化性: 30.49082 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.13
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4