3-(5-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 718867
• 分子式: C23H34N2OS
• 平均质量: 386.59386
• 单一同位素质量: 386.23918472
• SMILES: N1(CC2(CN(CC3CCCCC3)CCC2)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H34N2OS/c26-13-4-8-21-14-22(27-17-21)16-25-12-10-23(19-25)9-5-11-24(18-23)15-20-6-2-1-3-7-20/h14,17,20,26H,1-3,5-7,9-13,15-16,18-19H2
• InChIKey: VGGGHNFNRGCYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-3-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3535032
• LogD (pH = 7.4): 0.7435902
• Log P: 4.1960835
• 摩尔折射率: 112.465 cm^3
• 极化性: 44.346962 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 4.0
• LOG S: -3.9
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6