7-(cyclopropylmethyl)-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 825700
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCCOc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-20(8-4-15-27-19-6-2-1-3-7-19)24-14-12-22(17-24)11-5-13-23(21(22)26)16-18-9-10-18/h1-3,6-7,18H,4-5,8-17H2
• InChIKey: SSKJVSDXIFAHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1921263
• LogD (pH = 7.4): 2.1921277
• Log P: 2.1921277
• 摩尔折射率: 104.2307 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7