(3S)-1-[(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 459346
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1nc(cn1CC1CCN(C2Cc3c(C2)cccc3)CC1)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5O/c28-22-7-8-25(16-22)14-20-15-27(24-23-20)13-17-5-9-26(10-6-17)21-11-18-3-1-2-4-19(18)12-21/h1-4,15,17,21-22,28H,5-14,16H2/t22-/m0/s1
• InChIKey: RIHDEVSWDMDSKY-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S)-1-[(1-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8664165
• LogD (pH = 7.4): -0.43174738
• Log P: 1.9013953
• 摩尔折射率: 122.8143 cm^3
• 极化性: 42.88211 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.9
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5