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

• ChemBase编号: 315240
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: C(=O)(NCC1OC2(CCN(CC2)C/C=C/c2c(OC)cccc2)CC1)C1CCOCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C25H36N2O4/c1-29-23-7-3-2-5-20(23)6-4-14-27-15-12-25(13-16-27)11-8-22(31-25)19-26-24(28)21-9-17-30-18-10-21/h2-7,21-22H,8-19H2,1H3,(H,26,28)/b6-4+
• InChIKey: IUERSMPPWVUPGE-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxane-4-carboxamide
• 别名: N-({8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.751494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5817231
• LogD (pH = 7.4): 1.1883286
• Log P: 2.160275
• 摩尔折射率: 123.1031 cm^3
• 极化性: 47.76026 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.6
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6