(4aS,8aR)-1-(3-aminopropyl)-6-(quinolin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 656476
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nc3c(cc2)cccc3)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H28N4O/c22-11-3-12-25-20-10-13-24(14-17(20)7-9-21(25)26)15-18-8-6-16-4-1-2-5-19(16)23-18/h1-2,4-6,8,17,20H,3,7,9-15,22H2/t17-,20+/m0/s1
• InChIKey: GCAWEILSWLCBSN-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5547695
• LogD (pH = 7.4): -2.0640438
• Log P: 0.94201034
• 摩尔折射率: 103.1774 cm^3
• 极化性: 41.881687 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.93
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5