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

• ChemBase编号: 392560
• 分子式: C20H28F2N2
• 平均质量: 334.4465264
• 单一同位素质量: 334.22205535
• SMILES: N1(CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)C1CCCC1
• InChI: InChI=1S/C20H28F2N2/c21-18-8-3-5-16(19(18)22)13-23-11-4-9-20(14-23)10-12-24(15-20)17-6-1-2-7-17/h3,5,8,17H,1-2,4,6-7,9-15H2
• InChIKey: RKQVLVRNFPQKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-cyclopentyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-cyclopentyl-7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13218413
• LogD (pH = 7.4): 1.0645453
• Log P: 4.1025305
• 摩尔折射率: 94.2283 cm^3
• 极化性: 36.27417 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -2.9
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3