N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 344816
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3cc(cc(c3)C)C)CC2)CC1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)c2ccco2)cc(c1)C
• InChI: InChI=1S/C23H30N2O3/c1-17-12-18(2)14-19(13-17)16-25-9-7-23(8-10-25)6-5-20(28-23)15-24-22(26)21-4-3-11-27-21/h3-4,11-14,20H,5-10,15-16H2,1-2H3,(H,24,26)
• InChIKey: CFGGMXNBXFIUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(3,5-dimethylbenzyl)-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): 0.2890201
• LogD (pH = 7.4): 2.0245492
• Log P: 3.2282887
• 摩尔折射率: 110.7144 cm^3
• 极化性: 42.328533 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.63
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5