N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 395646
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3ccc(CC(C)C)cc3)CC2)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1)C
• InChI: InChI=1S/C25H34N2O3/c1-19(2)16-20-5-7-21(8-6-20)18-27-13-11-25(12-14-27)10-9-22(30-25)17-26-24(28)23-4-3-15-29-23/h3-8,15,19,22H,9-14,16-18H2,1-2H3,(H,26,28)
• InChIKey: UXPFKNIRSLWXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide
• 别名: N-{[8-(4-isobutylbenzyl)-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): 0.92839324
• LogD (pH = 7.4): 2.6568546
• Log P: 3.8910236
• 摩尔折射率: 119.4238 cm^3
• 极化性: 46.087955 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.95
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6