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

• ChemBase编号: 575089
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H29N3O3/c1-16-22-17-6-3-4-7-18(17)24(16)12-9-20(25)23-13-10-21(11-14-23)19(26-2)8-5-15-27-21/h3-4,6-7,19H,5,8-15H2,1-2H3
• InChIKey: QLQRHJIIQHJHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58374864
• LogD (pH = 7.4): 1.2415454
• Log P: 1.2651942
• 摩尔折射率: 103.3253 cm^3
• 极化性: 41.478905 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4