(4aS,8aR)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 727905
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1([C@H]2[C@H](CN(Cc3oc(c4n[nH]cc4)cc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H25N5O2/c19-7-10-23-16-6-9-22(11-13(16)1-4-18(23)24)12-14-2-3-17(25-14)15-5-8-20-21-15/h2-3,5,8,13,16H,1,4,6-7,9-12,19H2,(H,20,21)/t13-,16+/m0/s1
• InChIKey: KXUPOPNIYAKHEH-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.207332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.004708
• LogD (pH = 7.4): -3.0992444
• Log P: -0.039568476
• 摩尔折射率: 95.6329 cm^3
• 极化性: 38.020935 Å^3
• 极化表面积: 91.39 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 5