N-{[8-(naphthalen-1-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 410700
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c4c(ccc3)cccc4)CC2)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCC2(O1)CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H34N2O3/c29-25(21-9-16-30-17-10-21)27-18-23-8-11-26(31-23)12-14-28(15-13-26)19-22-6-3-5-20-4-1-2-7-24(20)22/h1-7,21,23H,8-19H2,(H,27,29)
• InChIKey: LWCJNYXWPVZGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(naphthalen-1-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[8-(naphthalen-1-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[8-(1-naphthylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.723792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18799405
• LogD (pH = 7.4): 1.5610855
• Log P: 2.6975074
• 摩尔折射率: 122.7715 cm^3
• 极化性: 49.245884 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: 2.38
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5