1'-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 636700
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H24N2O2/c1-27-21-18(15-17-6-4-8-20(17)24-21)22(26)25-13-11-23(12-14-25)10-9-16-5-2-3-7-19(16)23/h2-3,5,7,9-10,15H,4,6,8,11-14H2,1H3
• InChIKey: PIOCOLVQCFEEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7131314
• LogD (pH = 7.4): 3.7136571
• Log P: 3.7136638
• 摩尔折射率: 107.6233 cm^3
• 极化性: 40.2848 Å^3
• 极化表面积: 42.43 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: 4.27
• LOG S: -5.48
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2