6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 466786
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1([C@H]2[C@H](CN(c3ncc(C(=O)NCC)cc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C19H29N5O2/c1-3-21-19(26)14-4-6-17(22-12-14)23-10-8-16-15(13-23)5-7-18(25)24(16)11-9-20-2/h4,6,12,15-16,20H,3,5,7-11,13H2,1-2H3,(H,21,26)/t15-,16+/m0/s1
• InChIKey: BMDWFOMTPRTDDO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-N-ethylpyridine-3-carboxamide
• 别名: N-ethyl-6-[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.619337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2196424
• LogD (pH = 7.4): -2.0805688
• Log P: 0.05006098
• 摩尔折射率: 102.4537 cm^3
• 极化性: 38.632507 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.38
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6