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

• ChemBase编号: 630555
• 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(Cc3c4c(ncc3)cccc4)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H28N4O/c22-10-3-12-25-20-9-13-24(15-17(20)6-7-21(25)26)14-16-8-11-23-19-5-2-1-4-18(16)19/h1-2,4-5,8,11,17,20H,3,6-7,9-10,12-15,22H2/t17-,20+/m0/s1
• InChIKey: IVWWKQCTMSGFLJ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-(quinolin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-(quinolin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-(quinolin-4-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): -5.4680634
• LogD (pH = 7.4): -3.3019373
• Log P: 0.8605385
• 摩尔折射率: 103.6996 cm^3
• 极化性: 41.88128 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