2-(cyclopropylmethyl)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 591021
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H30N4O/c1-3-17-11-21-15(2)22-19(17)23-10-4-8-20(13-23)9-7-18(25)24(14-20)12-16-5-6-16/h11,16H,3-10,12-14H2,1-2H3
• InChIKey: GRFVRVRXAINTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(5-ethyl-2-methyl-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): 2.510492
• LogD (pH = 7.4): 3.1511009
• Log P: 3.1709213
• 摩尔折射率: 100.6811 cm^3
• 极化性: 38.007614 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.56
• LOG S: -3.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4