1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 843532
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cscc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cscc1)O
• InChI: InChI=1S/C16H24N2O3S/c1-21-11-15(19)18-6-4-16(20)3-5-17(9-14(16)10-18)8-13-2-7-22-12-13/h2,7,12,14,20H,3-6,8-11H2,1H3/t14-,16-/m1/s1
• InChIKey: RKKXLCKCODFSEC-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-(3-thienylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8551142
• LogD (pH = 7.4): -1.0853661
• Log P: -0.10940894
• 摩尔折射率: 86.6525 cm^3
• 极化性: 33.697556 Å^3
• 极化表面积: 53.01 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: 0.13
• LOG S: -2.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4