3-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 767086
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: n1(c2c(c(c1C)CC(=O)N1C[C@H](CC1)O)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CC[C@@H](C1)O)C
• InChI: InChI=1S/C21H32N2O3/c1-13(2)11-23-14(3)16(8-19(26)22-7-6-15(24)12-22)20-17(23)9-21(4,5)10-18(20)25/h13,15,24H,6-12H2,1-5H3/t15-/m0/s1
• InChIKey: XCYFZQVODBQIBO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-1-(2-methylpropyl)-5,7-dihydroindol-4-one
• 别名: 3-{2-[(3S)-3-hydroxy-1-pyrrolidinyl]-2-oxoethyl}-1-isobutyl-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 14.826287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9159669
• LogD (pH = 7.4): 1.9159669
• Log P: 1.9159669
• 摩尔折射率: 103.7134 cm^3
• 极化性: 39.609173 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.37
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3