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

• ChemBase编号: 707939
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(c[nH]n1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H25ClN4O2/c17-14-7-18-19-15(14)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,(H,18,19)/t12-,13-/m1/s1
• InChIKey: NZJBKUOJMFGDMT-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.261151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5036995
• LogD (pH = 7.4): -1.340131
• Log P: 0.49691537
• 摩尔折射率: 91.6638 cm^3
• 极化性: 34.73063 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.58
• LOG S: -2.18
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4