2-cyclopropyl-8-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 557726
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(N2CC3(CN(C(=O)CC3)C3CC3)CCC2)cc(nc1C(C)C)C
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-14(2)19-21-15(3)11-17(22-19)23-10-4-8-20(12-23)9-7-18(25)24(13-20)16-5-6-16/h11,14,16H,4-10,12-13H2,1-3H3
• InChIKey: MCIKIDVRPJKFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-isopropyl-6-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2-isopropyl-6-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): 2.146019
• LogD (pH = 7.4): 3.2465796
• Log P: 3.319559
• 摩尔折射率: 100.101 cm^3
• 极化性: 38.00592 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3