2-[(3S,4R)-4-amino-1-(3,5-dimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 485393
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H23N3O2/c1-10-3-4-15-13(7-10)11(2)16(19-15)17(22)20-8-12(5-6-21)14(18)9-20/h3-4,7,12,14,19,21H,5-6,8-9,18H2,1-2H3/t12-,14-/m0/s1
• InChIKey: ITOTUMYMUQBBEE-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-(3,5-dimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-(3,5-dimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethanol
• 别名: 2-{(3S*,4R*)-4-amino-1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.743525
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9769682
• LogD (pH = 7.4): -0.7478168
• Log P: 0.9552758
• 摩尔折射率: 87.4387 cm^3
• 极化性: 34.367214 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.27
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 3