2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 677569
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CCC3(CN(Cc4c(onc4C)C)C(=O)C3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C20H26N4O3/c1-13-16(4-7-21-13)19(26)23-8-5-20(6-9-23)10-18(25)24(12-20)11-17-14(2)22-27-15(17)3/h4,7,21H,5-6,8-12H2,1-3H3
• InChIKey: AQXBHOLQANNJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.022333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41056556
• LogD (pH = 7.4): 0.4106078
• Log P: 0.41060835
• 摩尔折射率: 103.1952 cm^3
• 极化性: 38.109375 Å^3
• 极化表面积: 82.44 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: 1
• Log P: -0.17
• LOG S: -3.06
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3