(4aS,8aR)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 380579
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2[C@H](CN(Cc3c4OC(Cc4ccc3)(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-22(2)13-16-5-4-6-18(21(16)27-22)15-24-11-9-19-17(14-24)7-8-20(26)25(19)12-10-23-3/h4-6,17,19,23H,7-15H2,1-3H3/t17-,19+/m0/s1
• InChIKey: IKNJOHMCJQUVRN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.416414
• LogD (pH = 7.4): -1.6171238
• Log P: 1.6548734
• 摩尔折射率: 108.5173 cm^3
• 极化性: 42.464436 Å^3
• 极化表面积: 44.81 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: 2.46
• LOG S: -4.01
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5