1-({2-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one

• ChemBase编号: 653421
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC1)Cc1c(CNC2CC3(OCC2)CCOCC3)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H30N2O3/c24-20-6-3-10-23(20)16-18-5-2-1-4-17(18)15-22-19-7-11-26-21(14-19)8-12-25-13-9-21/h1-2,4-5,19,22H,3,6-16H2
• InChIKey: IAZCSTISYKFBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-{[2-({1,9-dioxaspiro[5.5]undecan-4-ylamino}methyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 1-{2-[(1,9-dioxaspiro[5.5]undec-4-ylamino)methyl]benzyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4067864
• LogD (pH = 7.4): -1.3501157
• Log P: 0.7730296
• 摩尔折射率: 101.8558 cm^3
• 极化性: 39.876812 Å^3
• 极化表面积: 50.8 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: 1.23
• LOG S: -3.65
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5