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

• ChemBase编号: 514905
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-15-20-16-5-2-3-6-17(16)22(15)11-7-18(23)21-12-9-19(10-13-21)8-4-14-24-19/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: BBRLGFVHUDRCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5709571
• LogD (pH = 7.4): 1.2287539
• Log P: 1.2524027
• 摩尔折射率: 92.6116 cm^3
• 极化性: 37.106647 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3