4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 350261
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(CC2(OCC1)CNCCOC2)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: C1CNCC2(CO1)OCCN(C2)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H33N3O2/c1-2-18-4-5-21(14-19(18)3-1)24-9-6-20(7-10-24)25-11-13-27-22(16-25)15-23-8-12-26-17-22/h4-5,14,20,23H,1-3,6-13,15-17H2
• InChIKey: PVIOCCYTKXWBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.057086
• LogD (pH = 7.4): 0.43928227
• Log P: 2.2979128
• 摩尔折射率: 109.2521 cm^3
• 极化性: 42.300465 Å^3
• 极化表面积: 36.97 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: 1
• Log P: 3.4
• LOG S: -3.8
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 2