2-cyclopentyl-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 761485
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cn1)OC)CCC2)C1CCCC1
• Canonical SMILES: COc1cnc(nc1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-25-16-11-20-18(21-12-16)22-10-4-8-19(13-22)9-7-17(24)23(14-19)15-5-2-3-6-15/h11-12,15H,2-10,13-14H2,1H3
• InChIKey: IRPRZQAFCPBVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(5-methoxy-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: 0
• LogD (pH = 5.5): 2.0736072
• LogD (pH = 7.4): 2.0740411
• Log P: 2.0740469
• 摩尔折射率: 96.9814 cm^3
• 极化性: 37.015457 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.57
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3