8-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 753777
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC3(CC1)OC(=O)N(C3)C)cccc2
• InChI: InChI=1S/C19H24N4O4/c1-21-13-19(27-18(21)26)7-10-22(11-8-19)17(25)6-9-23-15-5-3-2-4-14(15)20-16(23)12-24/h2-5,24H,6-13H2,1H3
• InChIKey: PKKDGAOSYUIOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanoyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28035906
• LogD (pH = 7.4): -0.23103212
• Log P: -0.23036231
• 摩尔折射率: 97.6742 cm^3
• 极化性: 39.030952 Å^3
• 极化表面积: 87.9 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: 1
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4