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

• ChemBase编号: 497145
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cocc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cocc1)CC1CC1
• InChI: InChI=1S/C17H24N2O2/c20-16-17(5-1-7-19(16)11-14-2-3-14)6-8-18(13-17)10-15-4-9-21-12-15/h4,9,12,14H,1-3,5-8,10-11,13H2
• InChIKey: MTGUYPXCZKRBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(furan-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(furan-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(3-furylmethyl)-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): -1.4701891
• LogD (pH = 7.4): 0.062206578
• Log P: 1.7873744
• 摩尔折射率: 81.669 cm^3
• 极化性: 31.678598 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.95
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4