7-(cyclobutylmethyl)-2-(3-phenoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 471266
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCOc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-20(10-15-27-19-8-2-1-3-9-19)24-14-12-22(17-24)11-5-13-23(21(22)26)16-18-6-4-7-18/h1-3,8-9,18H,4-7,10-17H2
• InChIKey: VSSMFAXLQUFCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-phenoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-phenoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-phenoxypropanoyl)-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): 2.3480337
• LogD (pH = 7.4): 2.348035
• Log P: 2.348035
• 摩尔折射率: 104.0767 cm^3
• 极化性: 40.702793 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: 3.18
• LOG S: -4.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6