(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 730833
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4c([nH]cc4)cc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H25N3O3/c24-11-1-9-23-18-7-10-22(13-16(18)3-5-19(23)25)20(26)15-2-4-17-14(12-15)6-8-21-17/h2,4,6,8,12,16,18,21,24H,1,3,5,7,9-11,13H2/t16-,18+/m0/s1
• InChIKey: FCTOOVYIRKKVCA-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.623564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26512265
• LogD (pH = 7.4): 0.26512325
• Log P: 0.26512328
• 摩尔折射率: 99.5364 cm^3
• 极化性: 38.988747 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.14
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4