{3-[(3-methylpyrazin-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 369226
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(Cc2nccnc2C)CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)Cc1nccnc1C
• InChI: InChI=1S/C22H31N5O/c1-18-21(25-10-9-24-18)16-27-13-6-22(20(15-27)17-28)4-11-26(12-5-22)14-19-2-7-23-8-3-19/h2-3,7-10,20,28H,4-6,11-17H2,1H3
• InChIKey: BTNRAKCLYSFNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methylpyrazin-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(3-methylpyrazin-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [3-[(3-methylpyrazin-2-yl)methyl]-9-(pyridin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.312514
• LogD (pH = 7.4): -1.8594159
• Log P: -0.15067254
• 摩尔折射率: 110.804 cm^3
• 极化性: 43.30668 Å^3
• 极化表面积: 65.38 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: 0.42
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5