2-[(4aS,8aR)-1-(3-aminopropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 414819
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C18H27N5O2/c1-12-3-5-14(17(20)25)18(21-12)22-10-7-15-13(11-22)4-6-16(24)23(15)9-2-8-19/h3,5,13,15H,2,4,6-11,19H2,1H3,(H2,20,25)/t13-,15+/m0/s1
• InChIKey: GFXZUBFNECRLEE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-(3-aminopropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(4aS,8aR)-1-(3-aminopropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[(4aS*,8aR*)-1-(3-aminopropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.053323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3263364
• LogD (pH = 7.4): -3.0697699
• Log P: -0.7716735
• 摩尔折射率: 97.4907 cm^3
• 极化性: 36.722248 Å^3
• 极化表面积: 105.55 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.0
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 5