(4aS,8aR)-1-(3-aminopropyl)-6-[2-(pyridin-3-yloxy)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 663778
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)COc3cnccc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COc1cccnc1
• InChI: InChI=1S/C18H26N4O3/c19-7-2-9-22-16-6-10-21(12-14(16)4-5-17(22)23)18(24)13-25-15-3-1-8-20-11-15/h1,3,8,11,14,16H,2,4-7,9-10,12-13,19H2/t14-,16+/m0/s1
• InChIKey: KHKAMGKKTVROIA-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5696435
• LogD (pH = 7.4): -3.7805817
• Log P: -1.4954638
• 摩尔折射率: 93.2421 cm^3
• 极化性: 36.556458 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.83
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6