2-cyclopropyl-9-(4-phenoxybutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522264
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCOc1ccccc1)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)CCCOc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-20(7-4-16-27-19-5-2-1-3-6-19)23-14-12-22(13-15-23)11-10-21(26)24(17-22)18-8-9-18/h1-3,5-6,18H,4,7-17H2
• InChIKey: NJCDAWXGDAJTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(4-phenoxybutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(4-phenoxybutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4-phenoxybutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8097488
• LogD (pH = 7.4): 1.8097492
• Log P: 1.8097492
• 摩尔折射率: 104.0491 cm^3
• 极化性: 40.702816 Å^3
• 极化表面积: 49.85 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: 2.54
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6