(4aS,8aR)-1-(3-aminopropyl)-6-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 725614
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cn(cc3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-20-9-5-14(12-20)11-18(24)21-10-6-16-15(13-21)3-4-17(23)22(16)8-2-7-19/h5,9,12,15-16H,2-4,6-8,10-11,13,19H2,1H3/t15-,16+/m0/s1
• InChIKey: VDZNSYFGENTWBH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(1-methylpyrrol-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(1-methyl-1H-pyrrol-3-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6653147
• LogD (pH = 7.4): -2.9410048
• Log P: -0.65679497
• 摩尔折射率: 93.8143 cm^3
• 极化性: 36.225662 Å^3
• 极化表面积: 71.57 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: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.08
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 5