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

• ChemBase编号: 387320
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3c(Cl)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O3/c22-18-5-2-1-4-16(18)15-24-11-9-21(10-12-24)8-7-17(27-21)14-23-20(25)19-6-3-13-26-19/h1-6,13,17H,7-12,14-15H2,(H,23,25)
• InChIKey: JHMYHWCQPALUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(2-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(2-chlorobenzyl)-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): -0.04543555
• LogD (pH = 7.4): 1.7105664
• Log P: 2.8054905
• 摩尔折射率: 105.4368 cm^3
• 极化性: 40.686077 Å^3
• 极化表面积: 54.71 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: 3.19
• LOG S: -5.02
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5