{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 340418
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(C(CN(Cc3ncsc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cn(nc1C)C)Cc1cscn1
• InChI: InChI=1S/C20H31N5OS/c1-16-17(9-23(2)22-16)10-24-6-3-20(4-7-24)5-8-25(11-18(20)13-26)12-19-14-27-15-21-19/h9,14-15,18,26H,3-8,10-13H2,1-2H3
• InChIKey: UDQQTKZMKRAQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2987976
• LogD (pH = 7.4): -0.9015406
• Log P: 0.5889976
• 摩尔折射率: 121.3865 cm^3
• 极化性: 42.34009 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -0.71
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5