(4aS,8aR)-1-(3-methoxypropyl)-6-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 644892
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H27N3O2/c1-23-11-3-9-21-17-7-10-20(13-15-4-2-8-19-12-15)14-16(17)5-6-18(21)22/h2,4,8,12,16-17H,3,5-7,9-11,13-14H2,1H3/t16-,17+/m0/s1
• InChIKey: UEPNMMFSHZOCTN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(pyridin-3-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.609466
• LogD (pH = 7.4): -0.8519502
• Log P: 0.23521969
• 摩尔折射率: 90.7151 cm^3
• 极化性: 35.335175 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.58
• LOG S: -0.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6