(4aS,8aR)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 649931
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2[C@H](CN(Cc3cc(c(cc3C)OC)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H33N3O2/c1-15-12-20(26-4)16(2)11-18(15)14-23-9-7-19-17(13-23)5-6-21(25)24(19)10-8-22-3/h11-12,17,19,22H,5-10,13-14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: RCGLAOZSEDTWSH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-methoxy-2,5-dimethylbenzyl)-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): -4.4698606
• LogD (pH = 7.4): -1.8583502
• Log P: 1.944676
• 摩尔折射率: 106.2331 cm^3
• 极化性: 41.277756 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.82
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6