4-(3-methyl-1-benzothiophene-2-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 518474
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H22N2O3S/c1-13-14-4-2-3-5-15(14)24-16(13)17(21)20-7-9-23-18(11-20)10-19-6-8-22-12-18/h2-5,19H,6-12H2,1H3
• InChIKey: BZQVVYQFTDSWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-benzothiophene-2-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(3-methyl-1-benzothiophene-2-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(3-methyl-1-benzothien-2-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0495445
• LogD (pH = 7.4): 0.44157785
• Log P: 1.9752554
• 摩尔折射率: 93.5284 cm^3
• 极化性: 37.288857 Å^3
• 极化表面积: 50.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 50.8 Å^2