N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 865380
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CN1C(=O)OC2(C1)CCNCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H25N5O3/c1-22(11-16-21-14-5-3-4-6-15(14)23(16)2)17(25)12-24-13-19(27-18(24)26)7-9-20-10-8-19/h3-6,20H,7-13H2,1-2H3
• InChIKey: XSMYTVJTPSMIEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.345076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4321413
• LogD (pH = 7.4): -2.4025595
• Log P: -0.14167646
• 摩尔折射率: 99.4069 cm^3
• 极化性: 39.84406 Å^3
• 极化表面积: 79.7 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: 1.73
• LOG S: -3.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4