2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 582207
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1[C@H]2[C@](CN(CC2)CCC)(CO)CCC1
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C19H30N4O3/c1-3-9-21-11-7-16-19(13-21,14-24)8-4-10-22(16)18(26)12-23-17(25)6-5-15(2)20-23/h5-6,16,24H,3-4,7-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: BZNZSZYTBDUKQL-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-hexahydro-2H-1,6-naphthyridin-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(4aS*,8aR*)-4a-(hydroxymethyl)-6-propyloctahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.915645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5923724
• LogD (pH = 7.4): -2.003381
• Log P: -0.3867525
• 摩尔折射率: 101.1614 cm^3
• 极化性: 38.60847 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.03
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5