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

• ChemBase编号: 752783
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c2ccn(c2ccc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc2c1ccn2CC
• InChI: InChI=1S/C21H31N3O2/c1-2-24-7-6-20-17(4-3-5-21(20)24)12-23-14-18(19(15-23)16-25)13-22-8-10-26-11-9-22/h3-7,18-19,25H,2,8-16H2,1H3/t18-,19-/m1/s1
• InChIKey: MEMIGPVTCDMRBX-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7190685
• LogD (pH = 7.4): -1.0824305
• Log P: 1.429634
• 摩尔折射率: 106.2778 cm^3
• 极化性: 42.320877 Å^3
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.8
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 6