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

• ChemBase编号: 317675
• 分子式: C31H34N2O3
• 平均质量: 482.61326
• 单一同位素质量: 482.25694296
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(OCO3)cc2)CCC1=O)CCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC(c1ccccc1)c1ccccc1)CCN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H34N2O3/c34-31-14-12-26-21-32(20-23-11-13-29-30(19-23)36-22-35-29)17-16-28(26)33(31)18-15-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-11,13,19,26-28H,12,14-18,20-22H2/t26-,28+/m1/s1
• InChIKey: HXXMDQAMHIDMDX-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3,3-diphenylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3,3-diphenylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1,3-benzodioxol-5-ylmethyl)-1-(3,3-diphenylpropyl)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): 2.1814654
• LogD (pH = 7.4): 3.9499161
• Log P: 4.9416676
• 摩尔折射率: 141.3422 cm^3
• 极化性: 55.369442 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.37
• LOG S: -3.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7