(3S)-1-[(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 668898
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1n(cc(n1)CN1C[C@H](CC1)O)C1CCN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-9-19(26-15(14)2)13-22-6-3-17(4-7-22)24-11-16(20-21-24)10-23-8-5-18(25)12-23/h9,11,17-18,25H,3-8,10,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: WLOUQBDPBADXSB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S)-1-[(1-{1-[(4,5-dimethyl-2-furyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1700041
• LogD (pH = 7.4): -0.23714858
• Log P: 0.82570714
• 摩尔折射率: 112.8433 cm^3
• 极化性: 38.64465 Å^3
• 极化表面积: 70.56 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.37
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5