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

• ChemBase编号: 451800
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C20H26N2O5/c1-14(23)15-4-3-5-16(10-15)19(25)22-9-7-20(26)6-8-21(11-17(20)12-22)18(24)13-27-2/h3-5,10,17,26H,6-9,11-13H2,1-2H3/t17-,20-/m0/s1
• InChIKey: DEKWEUMPRWQSQL-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(3-acetylbenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(3-acetylbenzoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: 1-(3-{[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.37326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9756079
• LogD (pH = 7.4): -0.97560775
• Log P: -0.9756077
• 摩尔折射率: 100.2786 cm^3
• 极化性: 38.2715 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.6
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4