(4aS,8aS)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-7-(pyridin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 696762
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]2[C@@](CC1)(CCN(C2)c1ccncc1)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)c1ccncc1)O
• InChI: InChI=1S/C20H29N3O3/c1-26-15-19(5-2-6-19)18(24)23-12-8-20(25)7-11-22(13-16(20)14-23)17-3-9-21-10-4-17/h3-4,9-10,16,25H,2,5-8,11-15H2,1H3/t16-,20-/m0/s1
• InChIKey: QTXOOMMGDXFJJH-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-7-(pyridin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-7-(pyridin-4-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-7-pyridin-4-yloctahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.36
• 极化表面积: 65.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.3871975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60704887
• LogD (pH = 7.4): -0.46365002
• Log P: 0.37597984
• 摩尔折射率: 99.8494 cm^3
• 极化性: 38.53689 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4