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

• ChemBase编号: 461810
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1[C@H](CO)CCC1
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C21H32N2O3/c1-5-8-22-14(2)16(10-19(26)23-9-6-7-15(23)13-24)20-17(22)11-21(3,4)12-18(20)25/h15,24H,5-13H2,1-4H3/t15-/m0/s1
• InChIKey: ITYIAIKFAQYJMX-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0683568
• LogD (pH = 7.4): 2.0683568
• Log P: 2.0683568
• 摩尔折射率: 103.8864 cm^3
• 极化性: 39.60919 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.57
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3