(3S)-1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 546392
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(C(=O)N2C[C@H](CC2)O)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N1CC[C@@H](C1)O
• InChI: InChI=1S/C20H29N3O2/c1-2-21-9-11-23(12-10-21)20(19(25)22-8-7-18(24)15-22)13-16-5-3-4-6-17(16)14-20/h3-6,18,24H,2,7-15H2,1H3/t18-/m0/s1
• InChIKey: ZYETZHHZANCZHY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]pyrrolidin-3-ol
• 别名: (3S)-1-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.8274145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2560954
• LogD (pH = 7.4): 0.49369955
• Log P: 1.1115267
• 摩尔折射率: 99.7331 cm^3
• 极化性: 38.801342 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2