1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 834173
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c2c(sc1)CCCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C19H27N3O2S/c1-21-10-11-22(13-19(21)7-6-17(23)20-9-8-19)18(24)15-12-25-16-5-3-2-4-14(15)16/h12H,2-11,13H2,1H3,(H,20,23)
• InChIKey: HQBADTTYTQRLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.240539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43917847
• LogD (pH = 7.4): 1.2757891
• Log P: 1.7758547
• 摩尔折射率: 100.2201 cm^3
• 极化性: 38.014503 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1