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

• ChemBase编号: 608629
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cn1)OC)CCC2)CC1CC1
• Canonical SMILES: COc1cnc(nc1)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H26N4O2/c1-24-15-9-19-17(20-10-15)21-8-2-6-18(12-21)7-5-16(23)22(13-18)11-14-3-4-14/h9-10,14H,2-8,11-13H2,1H3
• InChIKey: FOUVKEDTGOXMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): 1.4994829
• LogD (pH = 7.4): 1.4999167
• Log P: 1.4999222
• 摩尔折射率: 92.5102 cm^3
• 极化性: 35.178307 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: 2.75
• LOG S: -3.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4