4-tert-butyl-2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}phenol

• ChemBase编号: 346870
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(cc(C(C)(C)C)ccc1O)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: Oc1ccc(cc1CN1CCOC2(C1)CNCCOC2)C(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2,3)16-4-5-17(22)15(10-16)11-21-7-9-24-19(13-21)12-20-6-8-23-14-19/h4-5,10,20,22H,6-9,11-14H2,1-3H3
• InChIKey: AWZZADHGQZLIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}phenol
• IUPAC传统名: 4-tert-butyl-2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}phenol
• 别名: 4-tert-butyl-2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.727409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6908959
• LogD (pH = 7.4): 0.5740746
• Log P: 1.6632301
• 摩尔折射率: 95.6807 cm^3
• 极化性: 37.768463 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.37
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 3