3-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 516645
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(N2CCN(C3CCC4(CC3)CCNCC4)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28N6/c20-15-17-18(23-10-9-22-17)25-13-11-24(12-14-25)16-1-3-19(4-2-16)5-7-21-8-6-19/h9-10,16,21H,1-8,11-14H2
• InChIKey: OOBIBMNMRWWLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-[4-(3-azaspiro[5.5]undec-9-yl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.168104
• LogD (pH = 7.4): -1.9262493
• Log P: 1.575861
• 摩尔折射率: 99.1541 cm^3
• 极化性: 38.164215 Å^3
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.92
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 2