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

• ChemBase编号: 335973
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-19(9-14-26-18-5-2-1-3-6-18)23-13-11-21(16-23)10-4-12-22(20(21)25)15-17-7-8-17/h1-3,5-6,17H,4,7-16H2
• InChIKey: SPXGPSVSHHEWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-phenoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-phenoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): 1.903465
• LogD (pH = 7.4): 1.9034665
• Log P: 1.9034665
• 摩尔折射率: 99.4757 cm^3
• 极化性: 38.86294 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: 2.61
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6