N-({8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 437163
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(CC2)C/C=C/c2ccc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1)C
• InChI: InChI=1S/C25H33N3O3/c1-27(2)21-9-7-20(8-10-21)5-3-15-28-16-13-25(14-17-28)12-11-22(31-25)19-26-24(29)23-6-4-18-30-23/h3-10,18,22H,11-17,19H2,1-2H3,(H,26,29)/b5-3+
• InChIKey: UDHJUDXUWUOIDQ-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-[(8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15804575
• LogD (pH = 7.4): 1.596409
• Log P: 2.9194052
• 摩尔折射率: 125.3792 cm^3
• 极化性: 47.13912 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.28
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6