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

• ChemBase编号: 856404
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2ccc(N(C)C)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(cc1)N(C)C)CC1CC1
• InChI: InChI=1S/C21H29N3O2/c1-22(2)18-8-6-17(7-9-18)19(25)24-13-11-21(15-24)10-3-12-23(20(21)26)14-16-4-5-16/h6-9,16H,3-5,10-15H2,1-2H3
• InChIKey: VOZBELXDGHOUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(dimethylamino)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(dimethylamino)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(dimethylamino)benzoyl]-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): 2.107785
• LogD (pH = 7.4): 2.111718
• Log P: 2.1117685
• 摩尔折射率: 103.9133 cm^3
• 极化性: 39.10333 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3