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

• ChemBase编号: 396763
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3nc([nH]c3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H27N5O/c1-12-18-9-14(19-12)11-20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-17-2/h9,13,15,17H,3-8,10-11H2,1-2H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: VYJREUVKJMRWLZ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.1430717
• LogD (pH = 7.4): -3.5012
• Log P: -0.8384289
• 摩尔折射率: 86.5608 cm^3
• 极化性: 33.807735 Å^3
• 极化表面积: 64.26 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: 2
• Log P: -1.08
• LOG S: -1.81
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5