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

• ChemBase编号: 396859
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc(ccn1)NCC)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-2-21-17-9-12-22-19(23-17)24-13-5-10-20(14-24)11-8-18(26)25(15-20)16-6-3-4-7-16/h9,12,16H,2-8,10-11,13-15H2,1H3,(H,21,22,23)
• InChIKey: GICVWHYKDQDZES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4395307
• LogD (pH = 7.4): 2.5050876
• Log P: 2.6557617
• 摩尔折射率: 105.7741 cm^3
• 极化性: 39.303764 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 4.3
• LOG S: -5.48
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4