(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 401282
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ccncc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c1-20-11-13-23-17-8-12-22(14-16(17)3-5-19(23)25)18(24)4-2-15-6-9-21-10-7-15/h6-7,9-10,16-17,20H,2-5,8,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: NBBIJVJSTPWGPV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyridin-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(3-pyridin-4-ylpropanoyl)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): -3.658121
• LogD (pH = 7.4): -2.4919584
• Log P: -0.36083826
• 摩尔折射率: 96.5121 cm^3
• 极化性: 37.698563 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.22
• LOG S: -1.91
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6