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

• ChemBase编号: 346357
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(OCCO)ccc3)CC2)CC1)C1OCCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H34N2O5/c26-12-14-28-19-4-1-3-18(15-19)17-25-10-8-23(9-11-25)7-6-20(30-23)16-24-22(27)21-5-2-13-29-21/h1,3-4,15,20-21,26H,2,5-14,16-17H2,(H,24,27)
• InChIKey: LVPWTIMEPDYLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• 别名: N-({8-[3-(2-hydroxyethoxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.211507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9996554
• LogD (pH = 7.4): -0.24993105
• Log P: 0.88288367
• 摩尔折射率: 114.0658 cm^3
• 极化性: 44.87795 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.15
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8