2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 704995
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)COc2ccc(CN3CCC4(CC3)CCNCC4)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H33N3O2/c26-21(25-13-1-2-14-25)18-27-20-5-3-19(4-6-20)17-24-15-9-22(10-16-24)7-11-23-12-8-22/h3-6,23H,1-2,7-18H2
• InChIKey: PBAAHMHAMKLGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 3-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.674078
• LogD (pH = 7.4): -2.4940445
• Log P: 1.5786498
• 摩尔折射率: 108.701 cm^3
• 极化性: 42.543934 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5