dimethyl[1-(3-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenyl)ethyl]amine

• ChemBase编号: 648919
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(N2CCC3(N(Cc4cc(C(N(C)C)C)ccc4)CCC3)CC2)ncccn1
• Canonical SMILES: CN(C(c1cccc(c1)CN1CCCC21CCN(CC2)c1ncccn1)C)C
• InChI: InChI=1S/C23H33N5/c1-19(26(2)3)21-8-4-7-20(17-21)18-28-14-5-9-23(28)10-15-27(16-11-23)22-24-12-6-13-25-22/h4,6-8,12-13,17,19H,5,9-11,14-16,18H2,1-3H3
• InChIKey: ITCCWWUGHHJJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(3-{[8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.321552
• LogD (pH = 7.4): -0.4589964
• Log P: 3.2753825
• 摩尔折射率: 117.5527 cm^3
• 极化性: 44.829666 Å^3
• 极化表面积: 35.5 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: 3.66
• LOG S: -4.08
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5