1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one

• ChemBase编号: 406598
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C12(N(CCN(C1)CC1COCC1)C)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)CC1COCC1)COc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-23-12-13-24(15-19-7-14-27-16-19)18-22(23)8-10-25(11-9-22)21(26)17-28-20-5-3-2-4-6-20/h2-6,19H,7-18H2,1H3
• InChIKey: KTHNQDYAFDEJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
• 别名: 1-methyl-9-(phenoxyacetyl)-4-(tetrahydrofuran-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.585442
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.663866
• LogD (pH = 7.4): -1.4638184
• Log P: 0.7504367
• 摩尔折射率: 110.2059 cm^3
• 极化性: 43.23768 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.96
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5