(4aS,8aR)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 402451
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)OC)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C18H25N3O4/c1-25-16-11-13(5-7-19-16)18(24)20-9-6-15-14(12-20)3-4-17(23)21(15)8-2-10-22/h5,7,11,14-15,22H,2-4,6,8-10,12H2,1H3/t14-,15+/m0/s1
• InChIKey: YOCGHCRAPJBVDR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(2-methoxyisonicotinoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61455077
• LogD (pH = 7.4): -0.6145252
• Log P: -0.6145249
• 摩尔折射率: 93.0697 cm^3
• 极化性: 35.470783 Å^3
• 极化表面积: 82.97 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: 0.11
• LOG S: -3.14
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5