9-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 436298
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cc2c(nc1)CCC2
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cnc2c(c1)CCC2)c1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-27-17-22(19-6-3-2-4-7-19)15-25(18-27)10-12-28(13-11-25)24(29)21-14-20-8-5-9-23(20)26-16-21/h2-4,6-7,14,16,22H,5,8-13,15,17-18H2,1H3
• InChIKey: LRKYJYGNTGPWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1201564
• LogD (pH = 7.4): 1.3030556
• Log P: 3.2703876
• 摩尔折射率: 117.3335 cm^3
• 极化性: 44.917664 Å^3
• 极化表面积: 36.44 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: 3.23
• LOG S: -4.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2