8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 772111
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(nc(cc1N1CCC2(OC(=O)N(C2)C)CCC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H29N5O2/c1-3-15-13-16(21-17(20-15)24-9-4-5-10-24)23-11-6-7-19(8-12-23)14-22(2)18(25)26-19/h13H,3-12,14H2,1-2H3
• InChIKey: DKMXVRKEYADNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2567952
• LogD (pH = 7.4): 2.5820978
• Log P: 2.9193683
• 摩尔折射率: 102.5095 cm^3
• 极化性: 38.097008 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.58
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3