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

• ChemBase编号: 697116
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cn(nc3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H29N5O2/c1-21-12-14(11-20-21)3-5-17(24)22-10-7-16-15(13-22)4-6-18(25)23(16)9-2-8-19/h11-12,15-16H,2-10,13,19H2,1H3/t15-,16+/m0/s1
• InChIKey: KOQSDDBKFXGWAX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]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): -4.0965495
• LogD (pH = 7.4): -3.3721373
• Log P: -1.0879264
• 摩尔折射率: 107.6632 cm^3
• 极化性: 37.181152 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.74
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6