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

• ChemBase编号: 514947
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2cc(N(C)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)N(C)C)O
• InChI: InChI=1S/C20H29N3O4/c1-21(2)17-6-4-5-15(11-17)19(25)23-10-8-20(26)7-9-22(12-16(20)13-23)18(24)14-27-3/h4-6,11,16,26H,7-10,12-14H2,1-3H3/t16-,20-/m0/s1
• InChIKey: OSVBPJKOFMFEFT-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43251094
• LogD (pH = 7.4): -0.42530409
• Log P: -0.42521137
• 摩尔折射率: 104.3044 cm^3
• 极化性: 39.33695 Å^3
• 极化表面积: 73.32 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: -0.26
• LOG S: -3.02
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4