(4aS,8aR)-6-(5-chloropyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 861749
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)Cl)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: Clc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1
• InChI: InChI=1S/C18H23ClN6O/c19-15-10-21-18(22-11-15)24-8-4-16-14(12-24)2-3-17(26)25(16)7-1-6-23-9-5-20-13-23/h5,9-11,13-14,16H,1-4,6-8,12H2/t14-,16+/m0/s1
• InChIKey: OSXIPVRCXNYNPM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-chloropyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-chloropyrimidin-2-yl)-1-[3-(imidazol-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-chloropyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3997922
• LogD (pH = 7.4): 0.8640951
• Log P: 0.93276197
• 摩尔折射率: 101.07 cm^3
• 极化性: 38.031822 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.72
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5