3-ethyl-8-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 860436
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)NCC1OCCC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H29N5O3/c1-2-24-14-19(27-18(24)25)5-7-23(8-6-19)13-15-10-20-17(21-11-15)22-12-16-4-3-9-26-16/h10-11,16H,2-9,12-14H2,1H3,(H,20,21,22)
• InChIKey: CNWZPLCHGPDFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.467698
• LogD (pH = 7.4): 0.17776456
• Log P: 0.5433287
• 摩尔折射率: 103.6746 cm^3
• 极化性: 39.26908 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.38
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6