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

• ChemBase编号: 711946
• 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(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H27N5O/c1-12-14(19-11-18-12)10-20-7-5-15-13(9-20)3-4-16(22)21(15)8-6-17-2/h11,13,15,17H,3-10H2,1-2H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: MBGUZKQOQSXTQE-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.921938
• LogD (pH = 7.4): -3.989232
• Log P: -0.99159425
• 摩尔折射率: 87.1113 cm^3
• 极化性: 33.80925 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: -0.41
• LOG S: -2.39
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5