1-(3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 378225
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC3(CC2)OCCCC3OC)ccc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C20H27N3O4/c1-26-17-6-3-13-27-20(17)7-10-22(11-8-20)18(24)15-4-2-5-16(14-15)23-12-9-21-19(23)25/h2,4-5,14,17H,3,6-13H2,1H3,(H,21,25)
• InChIKey: KCIDXCOAQYQCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-{3-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39516398
• LogD (pH = 7.4): 0.3951641
• Log P: 0.3951641
• 摩尔折射率: 101.1329 cm^3
• 极化性: 38.671143 Å^3
• 极化表面积: 71.11 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: -0.32
• LOG S: -2.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3