[(3R,4S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 329256
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-14-18-8-17(21)2-3-19(18)22-20(14)12-24-10-15(16(11-24)13-25)9-23-4-6-26-7-5-23/h2-3,8,15-16,22,25H,4-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: DHSJGQGJJMWSPA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.393547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1855764
• LogD (pH = 7.4): 0.009120568
• Log P: 1.8866172
• 摩尔折射率: 106.356 cm^3
• 极化性: 42.31901 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.22
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 5