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

• ChemBase编号: 426546
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(cc(c3)C)C)CC2)CC1)C1OCCC1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)C2CCCO2)cc(c1)C
• InChI: InChI=1S/C23H34N2O3/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/h12-14,20-21H,3-11,15-16H2,1-2H3,(H,24,26)
• InChIKey: WEPSVKGBCMQJCI-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)oxolane-2-carboxamide
• IUPAC传统名: N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-{[8-(3,5-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.337255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18176877
• LogD (pH = 7.4): 1.5537603
• Log P: 2.7574997
• 摩尔折射率: 111.3927 cm^3
• 极化性: 43.410057 Å^3
• 极化表面积: 50.8 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: 3.2
• LOG S: -4.42
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5