7-cyclopentyl-2-[6-(methoxymethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 583316
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2cc(ncn2)COC)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-25-12-15-11-17(21-14-20-15)22-10-8-19(13-22)7-4-9-23(18(19)24)16-5-2-3-6-16/h11,14,16H,2-10,12-13H2,1H3
• InChIKey: ITYNFQLKVKWJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[6-(methoxymethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[6-(methoxymethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[6-(methoxymethyl)-4-pyrimidinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0036674
• LogD (pH = 7.4): 2.0159376
• Log P: 2.0160964
• 摩尔折射率: 97.5354 cm^3
• 极化性: 37.019413 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4