1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-1,2,3-triazol-1-yl)ethan-1-one

• ChemBase编号: 568783
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: N1(C(=O)Cn2nncc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cn1ccnn1
• InChI: InChI=1S/C16H28N6O2/c1-19-4-2-5-20(8-7-19)9-14-10-21(11-15(14)13-23)16(24)12-22-6-3-17-18-22/h3,6,14-15,23H,2,4-5,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: HXNSUUHLZBOOEQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-1,2,3-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(1,2,3-triazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-1,2,3-triazol-1-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.5388784
• LogD (pH = 7.4): -3.9985843
• Log P: -1.900052
• 摩尔折射率: 103.8049 cm^3
• 极化性: 35.493885 Å^3
• 极化表面积: 77.73 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: -1.65
• LOG S: -1.55
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5