2-cyclopentyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 722017
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)C
• InChI: InChI=1S/C21H32N4O/c1-15-16(2)22-17(3)23-20(15)24-12-6-10-21(13-24)11-9-19(26)25(14-21)18-7-4-5-8-18/h18H,4-14H2,1-3H3
• InChIKey: IEJURPMCUWDVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(2,5,6-trimethyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1982474
• LogD (pH = 7.4): 3.3813748
• Log P: 3.474213
• 摩尔折射率: 105.1428 cm^3
• 极化性: 39.7712 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2