N-({8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 359322
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C(=O)(NCC1OC2(CCN(C/C(=C/c3ccccc3)/C)CC2)CC1)C1OCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C24H34N2O3/c1-19(16-20-6-3-2-4-7-20)18-26-13-11-24(12-14-26)10-9-21(29-24)17-25-23(27)22-8-5-15-28-22/h2-4,6-7,16,21-22H,5,8-15,17-18H2,1H3,(H,25,27)/b19-16+
• InChIKey: MVRCQGFRGPLNBT-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-({8-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.304022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.588001
• LogD (pH = 7.4): 1.0305476
• Log P: 2.5839338
• 摩尔折射率: 115.9109 cm^3
• 极化性: 45.242912 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: 3.18
• LOG S: -4.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6