N-[(3S,4R)-1-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 700111
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(Cc2c3c4c(C(=O)OCc4cc2)ccc3)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C22H26N2O3/c1-3-5-16-11-24(12-20(16)23-14(2)25)10-15-8-9-17-13-27-22(26)19-7-4-6-18(15)21(17)19/h4,6-9,16,20H,3,5,10-13H2,1-2H3,(H,23,25)/t16-,20-/m1/s1
• InChIKey: VEYGLSIINKTJJA-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(1-oxo-1H,3H-naphtho[1,8-cd]pyran-6-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.596663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40325674
• LogD (pH = 7.4): 1.1904445
• Log P: 2.7973492
• 摩尔折射率: 105.2094 cm^3
• 极化性: 41.94968 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5