8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 398216
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cnc(nc2C)C2CC2)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-3-23-12-20(9-7-17(23)25)8-4-10-24(13-20)19(26)16-11-21-18(15-5-6-15)22-14(16)2/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: RFVGJFFAJJTKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.13

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1830969
• LogD (pH = 7.4): 1.1831908
• Log P: 1.183192
• 摩尔折射率: 99.9659 cm^3
• 极化性: 37.88545 Å^3
• 极化表面积: 66.4 Å^2