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

• ChemBase编号: 425976
• 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(c1c(C#N)cccn1)CCC2)Cc1cnccc1
• Canonical SMILES: N#Cc1cccnc1N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c22-12-18-5-2-10-24-20(18)25-11-3-7-21(15-25)8-6-19(27)26(16-21)14-17-4-1-9-23-13-17/h1-2,4-5,9-10,13H,3,6-8,11,14-16H2
• InChIKey: SFHSDBFKUYNODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• 别名: 2-[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): 1.78823
• LogD (pH = 7.4): 1.8604013
• Log P: 1.8614224
• 摩尔折射率: 103.8286 cm^3
• 极化性: 39.261883 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: 1.35
• LOG S: -1.95
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3