[(3R,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 715046
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H27ClN4O2/c1-22-18-4-2-3-16(20)19(18)17(21-22)12-24-10-14(15(11-24)13-25)9-23-5-7-26-8-6-23/h2-4,14-15,25H,5-13H2,1H3/t14-,15-/m1/s1
• InChIKey: RYMRMKUEHFADHI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1839643
• LogD (pH = 7.4): 0.048728917
• Log P: 0.8826425
• 摩尔折射率: 115.0597 cm^3
• 极化性: 41.439796 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.48
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5