(4aS,8aR)-6-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 722316
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1=C(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)CCC(=O)N1C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C17H27N5O3/c1-18-8-10-22-14-7-9-21(11-12(14)3-5-16(22)24)17(25)13-4-6-15(23)20(2)19-13/h12,14,18H,3-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: DBPYTIPUVITVMP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.618475
• LogD (pH = 7.4): -3.567137
• Log P: -1.437758
• 摩尔折射率: 92.7614 cm^3
• 极化性: 35.795624 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -3.03
• LOG S: -0.47
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4