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

• ChemBase编号: 466016
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3C(=O)CCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-18-7-10-21-14-6-9-20(11-13(14)4-5-16(21)23)17(24)12-19-8-2-3-15(19)22/h13-14,18H,2-12H2,1H3/t13-,14+/m0/s1
• InChIKey: SJCPEKSYECUXJE-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.475407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.2573957
• LogD (pH = 7.4): -4.2060575
• Log P: -2.0766785
• 摩尔折射率: 89.9416 cm^3
• 极化性: 35.050644 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.12
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5