1-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-ethoxyethan-1-one

• ChemBase编号: 791501
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: c1(c(onc1C)C)CN1CCC2(C(CN(C(=O)COCC)CC2)CO)CC1
• Canonical SMILES: CCOCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H33N3O4/c1-4-26-14-19(25)23-10-7-20(17(11-23)13-24)5-8-22(9-6-20)12-18-15(2)21-27-16(18)3/h17,24H,4-14H2,1-3H3
• InChIKey: ZAEFDHBJIIWIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-ethoxyethanone
• 别名: [9-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(ethoxyacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4128895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3800838
• LogD (pH = 7.4): -1.6857842
• Log P: -0.32991278
• 摩尔折射率: 105.2492 cm^3
• 极化性: 40.081833 Å^3
• 极化表面积: 79.04 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: 0.12
• LOG S: -3.38
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6