(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-cyclobutanecarbonyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 784333
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C3CCC3)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N2O4/c24-20-7-5-16-12-22(21(25)15-2-1-3-15)9-8-17(16)23(20)11-14-4-6-18-19(10-14)27-13-26-18/h4,6,10,15-17H,1-3,5,7-9,11-13H2/t16-,17+/m1/s1
• InChIKey: DFPVUAMWYFLQMM-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5143996
• LogD (pH = 7.4): 1.5144006
• Log P: 1.5144006
• 摩尔折射率: 99.0014 cm^3
• 极化性: 38.82691 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3