ethyl (4aS,8aR)-6-[(4-fluorophenyl)methanesulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 703801
• 分子式: C18H25FN2O4S
• 平均质量: 384.4655032
• 单一同位素质量: 384.15190651
• SMILES: S(=O)(=O)(N1C[C@]2(C(=O)OCC)[C@H](NCCC2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O4S/c1-2-25-17(22)18-9-3-10-20-16(18)8-11-21(13-18)26(23,24)12-14-4-6-15(19)7-5-14/h4-7,16,20H,2-3,8-13H2,1H3/t16-,18+/m1/s1
• InChIKey: ZTAGUYRDXLYOCR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[(4-fluorophenyl)methanesulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[(4-fluorophenyl)methanesulfonyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(4-fluorobenzyl)sulfonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9280077
• LogD (pH = 7.4): -0.6930326
• Log P: 1.2123306
• 摩尔折射率: 95.8331 cm^3
• 极化性: 38.30688 Å^3
• 极化表面积: 75.71 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: 3.0
• LOG S: -3.56
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5