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

• ChemBase编号: 756760
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cc4c(OCO4)cc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O4/c27-22-6-4-18-14-25(9-7-19(18)26(22)13-17-2-1-8-24-12-17)23(28)11-16-3-5-20-21(10-16)30-15-29-20/h1-3,5,8,10,12,18-19H,4,6-7,9,11,13-15H2/t18-,19+/m1/s1
• InChIKey: JQMSSWIJSMITCO-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83443946
• LogD (pH = 7.4): 0.9056936
• Log P: 0.90670305
• 摩尔折射率: 109.5662 cm^3
• 极化性: 42.718204 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.43
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4