6-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 714802
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C#N)cc1)CCC2)Cc1cnccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c22-11-17-4-5-19(24-13-17)25-10-2-7-21(15-25)8-6-20(27)26(16-21)14-18-3-1-9-23-12-18/h1,3-5,9,12-13H,2,6-8,10,14-16H2
• InChIKey: HBRTXGXTFMAASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• 别名: 6-[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.788688
• LogD (pH = 7.4): 1.860407
• Log P: 1.8614224
• 摩尔折射率: 103.8286 cm^3
• 极化性: 39.25994 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.16
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3