methyl 2-[(4aR,8aR)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate

• ChemBase编号: 600643
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: N1(C(=O)c2c(C(=O)OC)cccc2)[C@H]2[C@@H](CN(C(=O)c3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C25H28N2O5/c1-31-19-9-5-7-17(15-19)23(28)26-14-12-22-18(16-26)8-6-13-27(22)24(29)20-10-3-4-11-21(20)25(30)32-2/h3-5,7,9-11,15,18,22H,6,8,12-14,16H2,1-2H3/t18-,22-/m1/s1
• InChIKey: RVRZCKVYCOCIGU-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4aR,8aR)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate
• IUPAC传统名: methyl 2-[(4aR,8aR)-6-(3-methoxybenzoyl)-octahydro-1,6-naphthyridine-1-carbonyl]benzoate
• 别名: methyl 2-{[(4aR*,8aR*)-6-(3-methoxybenzoyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.675278
• LogD (pH = 7.4): 2.6752782
• Log P: 2.6752782
• 摩尔折射率: 121.0969 cm^3
• 极化性: 45.822838 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 2.56
• LOG S: -4.49
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3