7-(cyclopropylmethyl)-2-[(5-ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 671308
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H28N2O2/c1-2-16-6-7-17(23-16)13-20-11-9-19(14-20)8-3-10-21(18(19)22)12-15-4-5-15/h6-7,15H,2-5,8-14H2,1H3
• InChIKey: XWKNPCXYBRUSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(5-ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(5-ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-ethyl-2-furyl)methyl]-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): -0.870597
• LogD (pH = 7.4): 0.60177493
• Log P: 2.4294593
• 摩尔折射率: 91.2202 cm^3
• 极化性: 35.283993 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.74
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4