(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 854295
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3N=C(CC3)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C18H30N4O3/c1-14-6-10-21(19-14)13-18(24)20-9-7-16-15(12-20)4-5-17(23)22(16)8-3-11-25-2/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PYLXZSDNDMVSFW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.927946
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4232178
• LogD (pH = 7.4): -1.4168618
• Log P: -1.4167801
• 摩尔折射率: 95.4571 cm^3
• 极化性: 36.991974 Å^3
• 极化表面积: 65.45 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: 0
• Log P: -1.45
• LOG S: -1.83
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6