(4aS,8aS)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 610210
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(c2ncc(CN3CCN(CC3)C)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H31N5O/c1-22-8-10-23(11-9-22)14-16-2-3-18(21-12-16)24-7-5-19(25)4-6-20-13-17(19)15-24/h2-3,12,17,20,25H,4-11,13-15H2,1H3/t17-,19-/m0/s1
• InChIKey: NKYMWKDHXWPXMG-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.8696012
• LogD (pH = 7.4): -2.9852548
• Log P: 0.0062769162
• 摩尔折射率: 102.1627 cm^3
• 极化性: 39.361183 Å^3
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: 0.06
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 3