(4aS,8aR)-1-(3-aminopropyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 313607
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC=C)cccc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1OCC=C
• InChI: InChI=1S/C21H31N3O2/c1-2-14-26-20-7-4-3-6-18(20)16-23-13-10-19-17(15-23)8-9-21(25)24(19)12-5-11-22/h2-4,6-7,17,19H,1,5,8-16,22H2/t17-,19+/m0/s1
• InChIKey: FGARWJDFZASHGJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-(allyloxy)benzyl]-1-(3-aminopropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6373296
• LogD (pH = 7.4): -2.1685085
• Log P: 1.2764623
• 摩尔折射率: 105.4042 cm^3
• 极化性: 41.193752 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8