(4aS,8aR)-6-(3-hydroxybenzoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 359518
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(O)ccc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-19-6-3-4-16(14-19)22(28)24-12-10-20-17(15-24)7-8-21(27)25(20)13-9-18-5-1-2-11-23-18/h1-6,11,14,17,20,26H,7-10,12-13,15H2/t17-,20+/m0/s1
• InChIKey: KZYHJKZBKFACPL-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-hydroxybenzoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-hydroxybenzoyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.818374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2740436
• LogD (pH = 7.4): 1.3014805
• Log P: 1.3182236
• 摩尔折射率: 105.906 cm^3
• 极化性: 40.631687 Å^3
• 极化表面积: 73.74 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: 0.88
• LOG S: -0.84
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4