[(3R,4R)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 399471
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc([nH]n1)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H27N5O2/c17-15-7-14(18-19-15)16(23)21-9-12(13(10-21)11-22)8-20-5-3-1-2-4-6-20/h7,12-13,22H,1-6,8-11H2,(H3,17,18,19)/t12-,13-/m1/s1
• InChIKey: ZWSLHEZJQMCXKP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-amino-1H-pyrazol-3-yl)carbonyl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.71108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8540182
• LogD (pH = 7.4): -2.7199252
• Log P: -0.6933845
• 摩尔折射率: 90.8127 cm^3
• 极化性: 33.929703 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.18
• LOG S: -1.85
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4