2-cyclopropyl-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 692745
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC2(C1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C20H30N4O/c1-4-17-14(2)21-15(3)22-19(17)23-11-5-9-20(12-23)10-8-18(25)24(13-20)16-6-7-16/h16H,4-13H2,1-3H3
• InChIKey: OUMSTDLCPRDCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(5-ethyl-2,6-dimethyl-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): 1.8087683
• LogD (pH = 7.4): 2.9677784
• Log P: 3.0539737
• 摩尔折射率: 100.5418 cm^3
• 极化性: 37.92991 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: 2.49
• LOG S: -3.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3