(4aS,8aR)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 736776
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c(c3)C(C)(C)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-19(2,3)17-11-15(20-21-17)13-22-9-7-16-14(12-22)5-6-18(25)23(16)8-4-10-24/h11,14,16,24H,4-10,12-13H2,1-3H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: SOKKCXMUGNNXKW-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2330937
• LogD (pH = 7.4): 0.3601674
• Log P: 0.6604789
• 摩尔折射率: 99.8294 cm^3
• 极化性: 38.419083 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.78
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6