2-methoxy-4-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 429613
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(N2CC3(CN(C(=O)CC3)Cc3ncccc3)CCC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-29-21-18(13-23)19(7-11-25-21)26-12-4-8-22(15-26)9-6-20(28)27(16-22)14-17-5-2-3-10-24-17/h2-3,5,7,10-11H,4,6,8-9,12,14-16H2,1H3
• InChIKey: JVYQPJFAIOKQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7654927
• LogD (pH = 7.4): 1.7849698
• Log P: 1.7852231
• 摩尔折射率: 109.7696 cm^3
• 极化性: 41.79015 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.86
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 4