2-(hydroxymethyl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 864147
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1OC3(CCN(CC3)C(C)C)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCC1CCC2(O1)CCN(CC2)C(C)C
• InChI: InChI=1S/C21H30N4O3/c1-14(2)25-9-7-21(8-10-25)6-5-16(28-21)12-22-20(27)15-3-4-17-18(11-15)24-19(13-26)23-17/h3-4,11,14,16,26H,5-10,12-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: VJDBLNSKRJNTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.72959
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6085298
• LogD (pH = 7.4): -1.2930146
• Log P: 0.5978393
• 摩尔折射率: 107.8493 cm^3
• 极化性: 42.795837 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 2.5
• LOG S: -4.15
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5