2-(4-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 434499
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)c1ccccc1O)CCNCC2
• InChI: InChI=1S/C20H30N4O2/c1-22-15-20(6-8-21-9-7-20)14-17(22)19(26)24-12-10-23(11-13-24)16-4-2-3-5-18(16)25/h2-5,17,21,25H,6-15H2,1H3
• InChIKey: IVCYSULJLRWIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}piperazin-1-yl)phenol
• 别名: 2-{4-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.967662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.150204
• LogD (pH = 7.4): -2.9037511
• Log P: 0.27866217
• 摩尔折射率: 103.604 cm^3
• 极化性: 39.930557 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 2