(4aS,8aR)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 373361
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1([C@H]2[C@H](CN(C3Cc4c(C3)cccc4)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O/c1-21-9-11-23-19-8-10-22(14-17(19)6-7-20(23)24)18-12-15-4-2-3-5-16(15)13-18/h2-5,17-19,21H,6-14H2,1H3/t17-,19+/m0/s1
• InChIKey: TZIRIZNTDBMDEL-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.130647
• LogD (pH = 7.4): -2.895947
• Log P: 1.4638213
• 摩尔折射率: 97.4223 cm^3
• 极化性: 38.03851 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4