9-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 357529
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN1CC2(OCC1)CCCC2
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCOC3(C2)CCCC3)c(cc1C)C
• InChI: InChI=1S/C23H37N3O/c1-19-14-20(2)22(15-21(19)16-25-10-8-24(3)9-11-25)17-26-12-13-27-23(18-26)6-4-5-7-23/h14-15H,4-13,16-18H2,1-3H3
• InChIKey: XZLUZVASUKCDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4126887
• LogD (pH = 7.4): 2.0510092
• Log P: 3.7899718
• 摩尔折射率: 114.6532 cm^3
• 极化性: 44.592403 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.87
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4