(4aS,8aR)-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 853651
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nccc1C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C17H27N5O2/c1-13-5-7-19-22(13)12-17(24)20-9-6-15-14(11-20)3-4-16(23)21(15)10-8-18-2/h5,7,14-15,18H,3-4,6,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NAIOOLUHPNPAMX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(5-methylpyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]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): -4.301118
• LogD (pH = 7.4): -3.2494612
• Log P: -1.1200781
• 摩尔折射率: 102.8981 cm^3
• 极化性: 35.34747 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: 0.03
• LOG S: -2.97
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5