(4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(3-methoxyphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 610479
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCOc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCCN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C22H32N2O4/c1-27-19-6-3-7-20(14-19)28-13-12-23-10-8-22(26)9-11-24(16-18(22)15-23)21(25)17-4-2-5-17/h3,6-7,14,17-18,26H,2,4-5,8-13,15-16H2,1H3/t18-,22-/m1/s1
• InChIKey: FYBUHLLGIKZBID-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(3-methoxyphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(3-methoxyphenoxy)ethyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[2-(3-methoxyphenoxy)ethyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4361665
• LogD (pH = 7.4): 0.33621117
• Log P: 1.2705407
• 摩尔折射率: 107.4963 cm^3
• 极化性: 42.320698 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.5
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6