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

• ChemBase编号: 754584
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H26N4O2/c1-13-3-4-14(11-20-13)18(24)21-9-7-16-15(12-21)5-6-17(23)22(16)10-8-19-2/h3-4,11,15-16,19H,5-10,12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: APVBDQPCAWBUOC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(6-methylpyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(6-methylpyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(6-methylpyridin-3-yl)carbonyl]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): -3.863626
• LogD (pH = 7.4): -2.7839556
• Log P: -0.6542021
• 摩尔折射率: 92.4512 cm^3
• 极化性: 35.57202 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.48
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4