3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 619938
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c2c(cnc1C)CNCC2)CNCC1(CCNC1)O
• Canonical SMILES: Cc1ncc2c(c1CNCC1(O)CNCC1)CCNC2
• InChI: InChI=1S/C15H24N4O/c1-11-14(8-18-10-15(20)3-5-17-9-15)13-2-4-16-6-12(13)7-19-11/h7,16-18,20H,2-6,8-10H2,1H3
• InChIKey: GSXXGNSAOMOTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)pyrrolidin-3-ol
• 别名: 3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.024599
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -9.354825
• LogD (pH = 7.4): -5.9295793
• Log P: -1.1390051
• 摩尔折射率: 79.7711 cm^3
• 极化性: 31.423323 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.45
• LOG S: 0.56
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4