3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 333543
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H24N2O2/c26-21-18(15-17-6-2-4-8-20(17)24-21)22(27)25-13-11-23(12-14-25)10-9-16-5-1-3-7-19(16)23/h1,3,5,7,9-10,15H,2,4,6,8,11-14H2,(H,24,26)
• InChIKey: VMMDVGNJLRYTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.535022
• LogD (pH = 7.4): 2.5349188
• Log P: 2.5350237
• 摩尔折射率: 108.7754 cm^3
• 极化性: 40.48542 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.45
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1