3-[5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 650677
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1scc(C#CCO)c1)CC2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C18H27N3OS/c1-19-9-10-20(2)18(15-19)5-7-21(8-6-18)13-17-12-16(14-23-17)4-3-11-22/h12,14,22H,5-11,13,15H2,1-2H3
• InChIKey: XGANOMGQRPUUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-{5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1018615
• LogD (pH = 7.4): -2.039668
• Log P: 1.3317126
• 摩尔折射率: 95.3292 cm^3
• 极化性: 37.38943 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.78
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4