N-[(3S,4R)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 846019
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H28N2O3/c1-5-15-6-7-20-17(8-15)16(12-26-20)9-21(25)23-10-18(13(2)3)19(11-23)22-14(4)24/h6-8,12-13,18-19H,5,9-11H2,1-4H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: BETVQCYQNYSZJL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.415691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5494928
• LogD (pH = 7.4): 2.549493
• Log P: 2.549493
• 摩尔折射率: 100.9907 cm^3
• 极化性: 40.250996 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: 3.09
• LOG S: -4.44
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5