N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 684861
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC2CCC3(CC2)CCNCC3)CC1
• InChI: InChI=1S/C20H34N4/c1-16-13-17(2)24(23-16)15-20(7-8-20)14-22-18-3-5-19(6-4-18)9-11-21-12-10-19/h13,18,21-22H,3-12,14-15H2,1-2H3
• InChIKey: FORDVSAKKSIWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-azaspiro[5.5]undecan-9-amine
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.28961
• LogD (pH = 7.4): -3.5603917
• Log P: 2.1819355
• 摩尔折射率: 110.5176 cm^3
• 极化性: 39.083363 Å^3
• 极化表面积: 41.88 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.98
• 极化表面积: 41.88 Å^2
• 可自由旋转的化学键: 5