(4aS,8aR)-6-[(3,5-dichloropyridin-4-yl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 844646
• 分子式: C18H25Cl2N3O2
• 平均质量: 386.316
• 单一同位素质量: 385.13238242
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cncc3Cl)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C18H25Cl2N3O2/c1-25-8-2-6-23-17-5-7-22(11-13(17)3-4-18(23)24)12-14-15(19)9-21-10-16(14)20/h9-10,13,17H,2-8,11-12H2,1H3/t13-,17+/m0/s1
• InChIKey: OSCYTPOMHZADIU-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3,5-dichloropyridin-4-yl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3,5-dichloropyridin-4-yl)methyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3,5-dichloropyridin-4-yl)methyl]-1-(3-methoxypropyl)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): -0.104095966
• LogD (pH = 7.4): 1.2861289
• Log P: 1.4433091
• 摩尔折射率: 100.3247 cm^3
• 极化性: 39.16253 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: 2.28
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6