(4aS,8aR)-1-(4-hydroxybutyl)-6-(1H-indol-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 408351
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c([nH]cc3)cc2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H29N3O2/c25-12-2-1-10-24-20-8-11-23(15-18(20)4-6-21(24)26)14-16-3-5-19-17(13-16)7-9-22-19/h3,5,7,9,13,18,20,22,25H,1-2,4,6,8,10-12,14-15H2/t18-,20+/m0/s1
• InChIKey: IBWOTZGFMOIVCM-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(1H-indol-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(1H-indol-5-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(1H-indol-5-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.836936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8380783
• LogD (pH = 7.4): -0.31381407
• Log P: 1.4258903
• 摩尔折射率: 103.8519 cm^3
• 极化性: 41.37829 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6