(4aS,8aR)-6-[2-(2,3-dimethylphenoxy)ethyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 738986
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1([C@H]2[C@H](CN(CC2)CCOc2c(c(ccc2)C)C)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCOc1cccc(c1C)C
• InChI: InChI=1S/C22H34N2O3/c1-17-6-5-7-21(18(17)2)27-15-13-23-12-10-20-19(16-23)8-9-22(26)24(20)11-3-4-14-25/h5-7,19-20,25H,3-4,8-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: PMMFJMMCNFRESP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80792004
• LogD (pH = 7.4): 0.8706083
• Log P: 2.2735476
• 摩尔折射率: 108.7874 cm^3
• 极化性: 42.213055 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8