8-[(4-tert-butylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 860000
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(C(C)(C)C)cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C22H35N3O2/c1-21(2,3)19-8-6-18(7-9-19)16-24-12-10-22(11-13-24)17-25(20(26)27-22)15-14-23(4)5/h6-9H,10-17H2,1-5H3
• InChIKey: HARNSOIKMSHTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-tert-butylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-tert-butylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-tert-butylbenzyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.677323
• LogD (pH = 7.4): 0.81689674
• Log P: 3.1035788
• 摩尔折射率: 110.5522 cm^3
• 极化性: 43.213024 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.2
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6