2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 528580
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c25-20(7-5-16-4-6-18-19(12-16)28-15-27-18)24-11-9-22(14-24)8-1-10-23(21(22)26)13-17-2-3-17/h4,6,12,17H,1-3,5,7-11,13-15H2
• InChIKey: LJLKEIXPMVEWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0516906
• LogD (pH = 7.4): 2.051692
• Log P: 2.051692
• 摩尔折射率: 103.904 cm^3
• 极化性: 40.66515 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.02
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5