7-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 474826
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1Cc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C21H28N2O/c24-20-21(8-3-10-22(20)14-16-6-7-16)9-11-23(15-21)19-12-17-4-1-2-5-18(17)13-19/h1-2,4-5,16,19H,3,6-15H2
• InChIKey: HRCFYQLIXYHZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• LogD (pH = 5.5): -0.44654134
• LogD (pH = 7.4): 0.1992601
• Log P: 3.0354457
• 摩尔折射率: 96.8904 cm^3
• 极化性: 37.624565 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 3.1
• LOG S: -3.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0