N-({8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 373470
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3ccc(c4ccccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c30-26(25-7-4-18-31-25)28-19-24-12-13-27(32-24)14-16-29(17-15-27)20-21-8-10-23(11-9-21)22-5-2-1-3-6-22/h1-11,18,24H,12-17,19-20H2,(H,28,30)
• InChIKey: OCDMKSZVMQEGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(4-biphenylylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8740207
• LogD (pH = 7.4): 2.598539
• Log P: 3.8486712
• 摩尔折射率: 125.7682 cm^3
• 极化性: 49.765503 Å^3
• 极化表面积: 54.71 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: 4.37
• LOG S: -6.38
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6