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

• ChemBase编号: 631136
• 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)c2cc(N(C)C)ccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cccc(c1)N(C)C)CC1CC1
• InChI: InChI=1S/C21H29N3O2/c1-22(2)18-6-3-5-17(13-18)19(25)24-12-10-21(15-24)9-4-11-23(20(21)26)14-16-7-8-16/h3,5-6,13,16H,4,7-12,14-15H2,1-2H3
• InChIKey: CKKBRJUFNQEIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(dimethylamino)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(dimethylamino)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(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): 2.104471
• LogD (pH = 7.4): 2.1116757
• Log P: 2.1117685
• 摩尔折射率: 103.9133 cm^3
• 极化性: 39.104145 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: 1.61
• LOG S: -3.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4