2-(2-cyclopropylacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 383589
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CC2CC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CC1CC1
• InChI: InChI=1S/C21H28N2O2/c1-16-4-2-5-18(12-16)14-22-10-3-8-21(20(22)25)9-11-23(15-21)19(24)13-17-6-7-17/h2,4-5,12,17H,3,6-11,13-15H2,1H3
• InChIKey: PTTLILVDCMXOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-cyclopropylacetyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylacetyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5752647
• LogD (pH = 7.4): 2.5752652
• Log P: 2.5752652
• 摩尔折射率: 98.5003 cm^3
• 极化性: 38.101135 Å^3
• 极化表面积: 40.62 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: 2.12
• LOG S: -3.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4