1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 601141
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H24N2O2/c1-22-18-5-3-2-4-17(18)21(20(22)25)8-10-23(11-9-21)19(24)16-13-14-6-7-15(16)12-14/h2-7,14-16H,8-13H2,1H3/t14-,15+,16-/m1/s1
• InChIKey: QPDAFDKZWNEVLS-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9224367
• LogD (pH = 7.4): 1.922439
• Log P: 1.9224391
• 摩尔折射率: 97.5852 cm^3
• 极化性: 37.194256 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.07
• LOG S: -4.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1