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

• ChemBase编号: 531914
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C17H27N5O2/c1-3-13-10-15(20(2)19-13)17(24)21-8-6-14-12(11-21)4-5-16(23)22(14)9-7-18/h10,12,14H,3-9,11,18H2,1-2H3/t12-,14+/m0/s1
• InChIKey: DREZVNXWGKULQX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(5-ethyl-2-methylpyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]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): -3.7610042
• LogD (pH = 7.4): -2.5609772
• Log P: -0.82071304
• 摩尔折射率: 103.2413 cm^3
• 极化性: 35.063778 Å^3
• 极化表面积: 84.46 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: -1.3
• LOG S: -1.83
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4