1-[(4aR,8aS)-1-(5-fluoro-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 649003
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)COC)CC3)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H24FN3O3/c1-27-12-19(25)23-8-6-18-13(11-23)3-2-7-24(18)20(26)17-10-14-9-15(21)4-5-16(14)22-17/h4-5,9-10,13,18,22H,2-3,6-8,11-12H2,1H3/t13-,18+/m1/s1
• InChIKey: GIRNENHYFVJPNA-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-fluoro-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-fluoro-1H-indole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• 别名: (4aR*,8aS*)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-6-(methoxyacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 12.395543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9626414
• LogD (pH = 7.4): 0.9626377
• Log P: 0.96264154
• 摩尔折射率: 99.5717 cm^3
• 极化性: 38.74838 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: 1.43
• LOG S: -3.83
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2