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

• ChemBase编号: 698267
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1C[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)c1cc(nn1C)CC
• InChI: InChI=1S/C18H29N5O2/c1-4-14-11-16(21(3)20-14)18(25)22-9-7-15-13(12-22)5-6-17(24)23(15)10-8-19-2/h11,13,15,19H,4-10,12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: QKWNTGUPCKLMAZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-ethyl-2-methylpyrazole-3-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-ethyl-1-methyl-1H-pyrazol-5-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): -3.568944
• LogD (pH = 7.4): -2.517513
• Log P: -0.38813266
• 摩尔折射率: 108.0159 cm^3
• 极化性: 36.899086 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.13
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5