(4aS,8aR)-1-(2-phenylethyl)-6-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 347472
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2[C@H](CN(Cc3n(cnc3)C(C)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)Cc1cncn1C(C)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)27-17-24-14-21(27)16-25-12-11-22-20(15-25)8-9-23(28)26(22)13-10-19-6-4-3-5-7-19/h3-7,14,17-18,20,22H,8-13,15-16H2,1-2H3/t20-,22+/m0/s1
• InChIKey: HXFGYAQLQXMEME-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24255021
• LogD (pH = 7.4): 1.4027777
• Log P: 2.2516325
• 摩尔折射率: 113.2271 cm^3
• 极化性: 43.7187 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6