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

• ChemBase编号: 609894
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1ccc(CN3CCN(CC3)C)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cc1)CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H33N3O3/c1-23-11-13-24(14-12-23)16-17-3-5-18(6-4-17)21(27)25-9-7-22(8-10-25)19(26)15-20(22)28-2/h3-6,19-20,26H,7-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: FSNWMAWJCZIRSN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-{4-[(4-methylpiperazin-1-yl)methyl]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): -2.13288
• LogD (pH = 7.4): -0.36066398
• Log P: 0.5867401
• 摩尔折射率: 111.2257 cm^3
• 极化性: 42.957867 Å^3
• 极化表面积: 56.25 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: 1
• Log P: -1.09
• LOG S: -2.4
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4