[(3R,4R)-4-(azepan-1-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 547367
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H30N4O2/c24-13-15-12-23(11-14(15)10-22-8-3-1-2-4-9-22)19(25)18-16-6-5-7-17(16)20-21-18/h14-15,24H,1-13H2,(H,20,21)/t14-,15-/m1/s1
• InChIKey: VDRWKKUIJABDDH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.930662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.341382
• LogD (pH = 7.4): -1.2015542
• Log P: 1.0822325
• 摩尔折射率: 99.7717 cm^3
• 极化性: 37.41745 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: 0.24
• LOG S: -3.24
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4