(4aS,8aR)-1-butyl-6-{[3-(pyridin-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 704237
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c3ncccc3)ccc2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C24H31N3O/c1-2-3-14-27-23-12-15-26(18-21(23)10-11-24(27)28)17-19-7-6-8-20(16-19)22-9-4-5-13-25-22/h4-9,13,16,21,23H,2-3,10-12,14-15,17-18H2,1H3/t21-,23+/m0/s1
• InChIKey: PUAAPOJXSSGHCD-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-{[3-(pyridin-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-{[3-(pyridin-2-yl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(3-pyridin-2-ylbenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3280142
• LogD (pH = 7.4): 1.9169165
• Log P: 3.57921
• 摩尔折射率: 113.444 cm^3
• 极化性: 45.658947 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6