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

• ChemBase编号: 555313
• 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)CCOCc2ccccc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCOCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21-10-12-23-19-9-11-22(15-18(19)7-8-20(23)24)13-14-25-16-17-5-3-2-4-6-17/h2-6,18-19,21H,7-16H2,1H3/t18-,19+/m0/s1
• InChIKey: STIJXHYONVTZMF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(benzyloxy)ethyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(benzyloxy)ethyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-(benzyloxy)ethyl]-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): -5.276507
• LogD (pH = 7.4): -2.5720394
• Log P: 1.0285289
• 摩尔折射率: 100.731 cm^3
• 极化性: 39.604935 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8