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

• ChemBase编号: 368905
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C18H31N5O/c1-3-17-20-13(2)15(21-17)12-22-10-7-16-14(11-22)5-6-18(24)23(16)9-4-8-19/h14,16H,3-12,19H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: FODKAVGQLANQSE-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.663727
• LogD (pH = 7.4): -3.7395895
• Log P: -0.5406143
• 摩尔折射率: 96.2697 cm^3
• 极化性: 37.412983 Å^3
• 极化表面积: 78.25 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: -0.11
• LOG S: -2.85
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6