(4aS,8aR)-6-(5-chloropyridine-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 614411
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(cc3)Cl)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-19-7-9-22-15-6-8-21(11-12(15)2-5-16(22)23)17(24)14-4-3-13(18)10-20-14/h3-4,10,12,15,19H,2,5-9,11H2,1H3/t12-,15+/m0/s1
• InChIKey: GCXKBIFJERGBIV-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-chloropyridine-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-chloropyridine-2-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-chloropyridin-2-yl)carbonyl]-1-[2-(methylamino)ethyl]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): -2.9763944
• LogD (pH = 7.4): -1.9250563
• Log P: 0.20432271
• 摩尔折射率: 92.2925 cm^3
• 极化性: 35.734135 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: 0.32
• LOG S: -3.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4