(4aS,8aR)-6-[2-(1H-indol-1-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 620036
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-2-11-24-19-10-13-23(14-17(19)7-8-20(24)25)21(26)15-22-12-9-16-5-3-4-6-18(16)22/h3-6,9,12,17,19H,2,7-8,10-11,13-15H2,1H3/t17-,19+/m0/s1
• InChIKey: WCXUMTHRMZRNOG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(1H-indol-1-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(indol-1-yl)acetyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1H-indol-1-ylacetyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.818672
• LogD (pH = 7.4): 1.8186723
• Log P: 1.8186723
• 摩尔折射率: 101.3764 cm^3
• 极化性: 40.434383 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.45
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4