(4aS,8aR)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 360664
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c(OCO3)cc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3/c26-21-4-2-16-12-24(11-15-1-3-19-20(9-15)28-14-27-19)7-6-18(16)25(21)8-5-17-10-22-13-23-17/h1,3,9-10,13,16,18H,2,4-8,11-12,14H2,(H,22,23)/t16-,18+/m0/s1
• InChIKey: NVHPWWGBWRCHCJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5615914
• LogD (pH = 7.4): -0.056127425
• Log P: 0.98762906
• 摩尔折射率: 104.4746 cm^3
• 极化性: 40.74186 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5