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

• ChemBase编号: 358803
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(ccc(c3)C)C)CC2)CC1)C1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1)C
• InChI: InChI=1S/C23H34N2O3/c1-17-5-6-18(2)19(14-17)16-25-11-9-23(10-12-25)8-7-20(28-23)15-24-22(26)21-4-3-13-27-21/h5-6,14,20-21H,3-4,7-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: QNFBTYFSNKNEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-{[8-(2,5-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.324937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19269937
• LogD (pH = 7.4): 1.539618
• Log P: 2.7574997
• 摩尔折射率: 111.3927 cm^3
• 极化性: 43.40994 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: 3.15
• LOG S: -4.2
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5