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

• ChemBase编号: 727334
• 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(Cc3[nH]c4c(c3)cccc4)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N3O2/c25-12-4-3-10-24-20-9-11-23(14-17(20)7-8-21(24)26)15-18-13-16-5-1-2-6-19(16)22-18/h1-2,5-6,13,17,20,22,25H,3-4,7-12,14-15H2/t17-,20+/m0/s1
• InChIKey: ROWWQELCWJZKLB-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6482348
• LogD (pH = 7.4): 0.06942435
• Log P: 1.3458914
• 摩尔折射率: 103.7294 cm^3
• 极化性: 41.379597 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