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

• ChemBase编号: 659070
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1([C@H]2[C@H](CN(c3c4c(ncc3)cccc4)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-21-11-13-24-18-9-12-23(14-15(18)6-7-20(24)25)19-8-10-22-17-5-3-2-4-16(17)19/h2-5,8,10,15,18,21H,6-7,9,11-14H2,1H3/t15-,18+/m0/s1
• InChIKey: XRQQRHPFMQQBGJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(quinolin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(quinolin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-quinolin-4-yloctahydro-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): -3.0974433
• LogD (pH = 7.4): -1.3827876
• Log P: 1.3998063
• 摩尔折射率: 99.4947 cm^3
• 极化性: 39.632847 Å^3
• 极化表面积: 48.47 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: 1.83
• LOG S: -3.23
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4