7-[(2,3-difluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 346850
• 分子式: C21H25F2N3
• 平均质量: 357.4401064
• 单一同位素质量: 357.20165426
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC2(C1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25F2N3/c22-19-6-1-5-18(20(19)23)14-25-10-3-7-21(15-25)8-11-26(16-21)13-17-4-2-9-24-12-17/h1-2,4-6,9,12H,3,7-8,10-11,13-16H2
• InChIKey: NXXAYIWCUJDFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-(3-pyridinylmethyl)-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): -0.75174296
• LogD (pH = 7.4): 1.5790796
• Log P: 3.2546294
• 摩尔折射率: 100.2708 cm^3
• 极化性: 38.329052 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.53
• LOG S: -2.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4