1'-(3,5,7-trimethyl-1H-indole-2-carbonyl)spiro[indene-1,4'-piperidine]

• ChemBase编号: 687171
• 分子式: C25H26N2O
• 平均质量: 370.48674
• 单一同位素质量: 370.20451346
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H26N2O/c1-16-14-17(2)22-20(15-16)18(3)23(26-22)24(28)27-12-10-25(11-13-27)9-8-19-6-4-5-7-21(19)25/h4-9,14-15,26H,10-13H2,1-3H3
• InChIKey: RVRKHAYTRLIUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3,5,7-trimethyl-1H-indole-2-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(3,5,7-trimethyl-1H-indole-2-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 14.057068
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1719756
• LogD (pH = 7.4): 5.1719756
• Log P: 5.1719756
• 摩尔折射率: 116.6337 cm^3
• 极化性: 44.594234 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.57
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1