1-[(4aR,8aS)-1-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 824229
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)COC)CC3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-26-13-19(24)22-10-8-18-15(12-22)6-4-9-23(18)20(25)17-11-14-5-2-3-7-16(14)21-17/h2-3,5,7,11,15,18,21H,4,6,8-10,12-13H2,1H3/t15-,18+/m1/s1
• InChIKey: ZCQKAJANHMHWNB-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(1H-indole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• 别名: (4aR*,8aS*)-1-(1H-indol-2-ylcarbonyl)-6-(methoxyacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 12.323962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81993943
• LogD (pH = 7.4): 0.8199351
• Log P: 0.8199396
• 摩尔折射率: 99.3553 cm^3
• 极化性: 39.068497 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.54
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2