2-ethyl-1-[1-methyl-4-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]butan-1-one

• ChemBase编号: 433802
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C12(N(CCN(C2)CCc2ccccc2)C)CCN(C(=O)C(CC)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(CCN2C)CCc1ccccc1)CC
• InChI: InChI=1S/C23H37N3O/c1-4-21(5-2)22(27)26-15-12-23(13-16-26)19-25(18-17-24(23)3)14-11-20-9-7-6-8-10-20/h6-10,21H,4-5,11-19H2,1-3H3
• InChIKey: KQQYDRVRSXOOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[1-methyl-4-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[1-methyl-4-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]butan-1-one
• 别名: 9-(2-ethylbutanoyl)-1-methyl-4-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07225648
• LogD (pH = 7.4): 1.5731794
• Log P: 3.360552
• 摩尔折射率: 113.4211 cm^3
• 极化性: 44.390083 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6