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

• ChemBase编号: 578043
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)COC)CC3)CCC2)[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H27N3O3/c1-14-5-6-17-16(10-14)11-18(22-17)21(26)24-8-3-4-15-12-23(9-7-19(15)24)20(25)13-27-2/h5-6,10-11,15,19,22H,3-4,7-9,12-13H2,1-2H3/t15-,19+/m1/s1
• InChIKey: NBPZKKPGFULADX-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.584664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3333609
• LogD (pH = 7.4): 1.3333585
• Log P: 1.333361
• 摩尔折射率: 104.3965 cm^3
• 极化性: 40.83144 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: 1.72
• LOG S: -3.97
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2