(2R)-2-amino-3-(1H-indol-3-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 713395
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)[C@@H](Cc2c[nH]c3c2cccc3)N)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C21H23N3O2/c1-14-5-4-6-16(9-14)26-17-12-24(13-17)21(25)19(22)10-15-11-23-20-8-3-2-7-18(15)20/h2-9,11,17,19,23H,10,12-13,22H2,1H3/t19-/m1/s1
• InChIKey: URUQANCKWOKGQI-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(1H-indol-3-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: (2R)-2-amino-3-(1H-indol-3-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: (2R)-3-(1H-indol-3-yl)-1-[3-(3-methylphenoxy)-1-azetidinyl]-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51036465
• LogD (pH = 7.4): 2.2047503
• Log P: 2.8624997
• 摩尔折射率: 101.113 cm^3
• 极化性: 40.64788 Å^3
• 极化表面积: 71.35 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.22
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 5