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

• ChemBase编号: 454100
• 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(c1nc(C#N)ccc1)CCC2)Cc1cnccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c22-12-18-5-1-6-19(24-18)25-11-3-8-21(15-25)9-7-20(27)26(16-21)14-17-4-2-10-23-13-17/h1-2,4-6,10,13H,3,7-9,11,14-16H2
• InChIKey: KCWZSDMMYOJMJD-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-2-carbonitrile
• IUPAC传统名: 6-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carbonitrile
• 别名: 6-[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.174694
• LogD (pH = 7.4): 2.2462592
• Log P: 2.2472727
• 摩尔折射率: 103.4566 cm^3
• 极化性: 39.265938 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: 1.18
• LOG S: -1.81
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3