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

• ChemBase编号: 602755
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3c(ncc3)CC)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C19H30N4O3/c1-3-17-20-8-11-21(17)14-19(25)22-10-7-16-15(13-22)5-6-18(24)23(16)9-4-12-26-2/h8,11,15-16H,3-7,9-10,12-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ASWCGBVSGVPGSZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.423752
• LogD (pH = 7.4): -0.61656415
• Log P: -0.4413052
• 摩尔折射率: 98.9486 cm^3
• 极化性: 38.212658 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7