1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 480180
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H27N3O2/c1-21(2)10-15-11-22(12-16(15)13-23)19(24)8-7-14-9-20-18-6-4-3-5-17(14)18/h3-6,9,15-16,20,23H,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZJWITPPAIKTZNI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.3459425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4444659
• LogD (pH = 7.4): -0.9617315
• Log P: 0.8489801
• 摩尔折射率: 96.5395 cm^3
• 极化性: 38.426228 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.31
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6