(4aR,8aR)-2-[2-(2-ethylphenoxy)ethyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 509367
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCOc1c(CC)cccc1)O)C
• Canonical SMILES: CCc1ccccc1OCCN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H30N2O4S/c1-3-16-6-4-5-7-18(16)25-13-12-20-10-8-19(22)9-11-21(26(2,23)24)15-17(19)14-20/h4-7,17,22H,3,8-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: JKFIJROUTPQGMS-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6650406
• LogD (pH = 7.4): 0.07570309
• Log P: 0.656876
• 摩尔折射率: 102.2761 cm^3
• 极化性: 40.882313 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.16
• LOG S: -2.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5