N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 709099
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)OCCO2)NCCC1=CCCCC1
• InChI: InChI=1S/C25H34N2O3/c28-24(26-11-8-19-4-2-1-3-5-19)21-17-25(21)9-12-27(13-10-25)18-20-6-7-22-23(16-20)30-15-14-29-22/h4,6-7,16,21H,1-3,5,8-15,17-18H2,(H,26,28)
• InChIKey: OHYRPAMMOVFDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.831035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49383667
• LogD (pH = 7.4): 2.267888
• Log P: 3.1162782
• 摩尔折射率: 119.1534 cm^3
• 极化性: 46.24634 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6