(4aS,8aR)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 737605
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(ncc3CO)C)O)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C19H29N3O3/c1-3-7-22-17-6-8-21(10-14(17)4-5-18(22)24)11-16-15(12-23)9-20-13(2)19(16)25/h9,14,17,23,25H,3-8,10-12H2,1-2H3/t14-,17+/m0/s1
• InChIKey: AHPCXIWPFJVEED-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.208626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.910919
• LogD (pH = 7.4): -1.2436427
• Log P: -0.7216614
• 摩尔折射率: 97.4671 cm^3
• 极化性: 37.637066 Å^3
• 极化表面积: 76.9 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: 2
• Log P: 0.78
• LOG S: -2.4
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5