1-methyl-4-[(5-phenylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 791804
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: s1c(ccc1CN1CC2(N(CC1)C)CCC(=O)NCC2)c1ccccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-23-13-14-24(16-21(23)10-9-20(25)22-12-11-21)15-18-7-8-19(26-18)17-5-3-2-4-6-17/h2-8H,9-16H2,1H3,(H,22,25)
• InChIKey: VSDZLWBRRSCOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-phenylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(5-phenylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(5-phenyl-2-thienyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.840391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63253963
• LogD (pH = 7.4): 0.92526644
• Log P: 2.6109362
• 摩尔折射率: 107.1751 cm^3
• 极化性: 43.014183 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.81
• LOG S: -3.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3