(4aS,8aR)-6-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 484132
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H27N5O3/c24-16-2-1-13-11-22(17(25)14-9-20-18(26)21-14)8-5-15(13)23(16)10-12-3-6-19-7-4-12/h9,12-13,15,19H,1-8,10-11H2,(H2,20,21,26)/t13-,15+/m0/s1
• InChIKey: SKIQLSPMNJDWMK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.0750265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.682357
• LogD (pH = 7.4): -3.896188
• Log P: -2.4220848
• 摩尔折射率: 96.6023 cm^3
• 极化性: 37.07246 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.33
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 3