4-[9-(1,2,3,6-tetrahydropyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile

• ChemBase编号: 790803
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(N1CCC2(CC1)CCC(N1CC=CCC1)CC2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(CC2)N1CCC=CC1
• InChI: InChI=1S/C23H29N3O/c24-18-19-4-6-20(7-5-19)22(27)26-16-12-23(13-17-26)10-8-21(9-11-23)25-14-2-1-3-15-25/h1-2,4-7,21H,3,8-17H2
• InChIKey: LRASUSKOKSSWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[9-(1,2,3,6-tetrahydropyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile
• IUPAC传统名: 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile
• 别名: 4-{[9-(3,6-dihydropyridin-1(2H)-yl)-3-azaspiro[5.5]undec-3-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.022769263
• LogD (pH = 7.4): 1.1157173
• Log P: 3.4011269
• 摩尔折射率: 110.3188 cm^3
• 极化性: 41.720207 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.63
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2