N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 822547
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(c2cc(CNC3CC4(OCC3)CCOCC4)ccc2)CCCC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-2-10-22(9-1)19-5-3-4-17(14-19)16-21-18-6-11-24-20(15-18)7-12-23-13-8-20/h3-5,14,18,21H,1-2,6-13,15-16H2
• InChIKey: MKYDUWHGBWTXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(3-pyrrolidin-1-ylbenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3680003
• LogD (pH = 7.4): -0.5509675
• Log P: 1.8915769
• 摩尔折射率: 98.1162 cm^3
• 极化性: 37.97357 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4