(1R,3S)-3-methoxy-7-[4-(4-methylpiperazin-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 489297
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1ccc(N3CCN(CC3)C)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cc1)N1CCN(CC1)C)O
• InChI: InChI=1S/C21H31N3O3/c1-22-11-13-23(14-12-22)17-5-3-16(4-6-17)20(26)24-9-7-21(8-10-24)18(25)15-19(21)27-2/h3-6,18-19,25H,7-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: GIMAFRGUVFNCDV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[4-(4-methylpiperazin-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[4-(4-methylpiperazin-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[4-(4-methylpiperazin-1-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4888684
• LogD (pH = 7.4): 0.23335409
• Log P: 0.75338715
• 摩尔折射率: 107.1116 cm^3
• 极化性: 40.737186 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.32
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3