(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methylphthalazin-1-yl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 469099
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nnc(c2c1cccc2)C)N1CCC2([C@@H](C[C@@H]2OCCN(C)C)O)CC1
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)c1nnc(c2c1cccc2)C)O)C
• InChI: InChI=1S/C21H30N4O2/c1-15-16-6-4-5-7-17(16)20(23-22-15)25-10-8-21(9-11-25)18(26)14-19(21)27-13-12-24(2)3/h4-7,18-19,26H,8-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: HITPULLJXLKEBL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methylphthalazin-1-yl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methylphthalazin-1-yl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-(4-methylphthalazin-1-yl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0588129
• LogD (pH = 7.4): -0.33521512
• Log P: 1.1447817
• 摩尔折射率: 109.2704 cm^3
• 极化性: 42.437263 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5