7-(cyclopropylmethyl)-2-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 363629
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: n1(nccc1)c1cc(c(CN2CC3(CN(CC4CC4)CCC3)CC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCC2(C1)CCCN(C2)CC1CC1)n1cccn1
• InChI: InChI=1S/C23H32N4/c1-19-14-22(27-12-3-10-24-27)7-6-21(19)16-26-13-9-23(18-26)8-2-11-25(17-23)15-20-4-5-20/h3,6-7,10,12,14,20H,2,4-5,8-9,11,13,15-18H2,1H3
• InChIKey: BCIGAYVNGOCHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1077404
• LogD (pH = 7.4): 0.22959219
• Log P: 3.842242
• 摩尔折射率: 112.7272 cm^3
• 极化性: 44.0283 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.76
• LOG S: -4.06
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5