8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 464287
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1scc(c1)CN(C)C)CC2)CC=C(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C)C
• InChI: InChI=1S/C21H33N3OS/c1-17(2)5-8-24-16-21(12-20(24)25)6-9-23(10-7-21)14-19-11-18(15-26-19)13-22(3)4/h5,11,15H,6-10,12-14,16H2,1-4H3
• InChIKey: RDUVQVCUNVIODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8739552
• LogD (pH = 7.4): 0.51794964
• Log P: 2.5701416
• 摩尔折射率: 111.7126 cm^3
• 极化性: 42.844704 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.56
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6