7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 369163
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H22N2O3S/c1-18-10-17(22-16(18)21)7-8-19(11-17)15(20)14-9-12-5-3-2-4-6-13(12)23-14/h9H,2-8,10-11H2,1H3
• InChIKey: HXBMYJIFAJXEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7786574
• LogD (pH = 7.4): 2.7786574
• Log P: 2.7786574
• 摩尔折射率: 88.2421 cm^3
• 极化性: 33.54928 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1