{9-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 441333
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: s1c(ccc1C)CN1CCC2(C(CN(Cc3cnccc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C22H31N3OS/c1-18-4-5-21(27-18)16-24-10-6-22(7-11-24)8-12-25(15-20(22)17-26)14-19-3-2-9-23-13-19/h2-5,9,13,20,26H,6-8,10-12,14-17H2,1H3
• InChIKey: FORISTLTXGKYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(5-methyl-2-thienyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6117136
• LogD (pH = 7.4): -0.5704737
• Log P: 2.6305726
• 摩尔折射率: 112.9947 cm^3
• 极化性: 43.746758 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.09
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5