1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase编号: 737822
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC3(CC1)OCCCC3O)cccc2
• InChI: InChI=1S/C20H27N3O4/c24-14-18-21-15-4-1-2-5-16(15)23(18)10-7-19(26)22-11-8-20(9-12-22)17(25)6-3-13-27-20/h1-2,4-5,17,24-25H,3,6-14H2
• InChIKey: DVYUOKTXFNUKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: 9-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.678953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24517709
• LogD (pH = 7.4): -0.19585027
• Log P: -0.19518036
• 摩尔折射率: 100.2763 cm^3
• 极化性: 40.267933 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.94
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4