1-[4-(3-cyclopentylpropyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl]-2-methylpropan-1-one

• ChemBase编号: 559328
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: N1(C(=O)C(C)C)CC2(OCCN(C2)CCCC2CCCC2)COCC1
• Canonical SMILES: O=C(N1CCOCC2(C1)OCCN(C2)CCCC1CCCC1)C(C)C
• InChI: InChI=1S/C20H36N2O3/c1-17(2)19(23)22-11-12-24-16-20(15-22)14-21(10-13-25-20)9-5-8-18-6-3-4-7-18/h17-18H,3-16H2,1-2H3
• InChIKey: FYSUDFAKXLQBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-cyclopentylpropyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(3-cyclopentylpropyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl]-2-methylpropan-1-one
• 别名: 4-(3-cyclopentylpropyl)-11-isobutyryl-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5037827
• LogD (pH = 7.4): 2.2153592
• Log P: 2.7066636
• 摩尔折射率: 99.6116 cm^3
• 极化性: 39.499493 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5