1-methyl-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 631578
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c(sc2c1cccc2)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C20H27N3OS/c1-15-17(16-5-3-4-6-18(16)25-15)13-23-12-11-22(2)20(14-23)8-7-19(24)21-10-9-20/h3-6H,7-14H2,1-2H3,(H,21,24)
• InChIKey: UCVSMDSUMRWZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-methyl-1-benzothien-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.817222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8153228
• LogD (pH = 7.4): 0.49195218
• Log P: 2.576009
• 摩尔折射率: 103.7613 cm^3
• 极化性: 41.323803 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2