(4aS,8aR)-6-[(3-ethoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 725906
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OCC)ccc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H31N3O2/c1-3-25-18-6-4-5-16(13-18)14-22-11-9-19-17(15-22)7-8-20(24)23(19)12-10-21-2/h4-6,13,17,19,21H,3,7-12,14-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: CVTZTPMOURZULJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-ethoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-ethoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-ethoxybenzyl)-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): -4.9273267
• LogD (pH = 7.4): -2.1689272
• Log P: 1.2746412
• 摩尔折射率: 100.8993 cm^3
• 极化性: 39.589394 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.96
• LOG S: -3.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7