2-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 774794
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc(OCC(=O)N3CCCCC3)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-7-17-13-24(14-19(17)22)21(26)16-8-6-9-18(12-16)27-15-20(25)23-10-4-3-5-11-23/h6,8-9,12,17,19H,2-5,7,10-11,13-15,22H2,1H3/t17-,19-/m0/s1
• InChIKey: WOIPYTLKNSDFKH-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: (3R*,4S*)-1-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.586689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3779266
• LogD (pH = 7.4): -0.37990996
• Log P: 1.6020049
• 摩尔折射率: 105.37 cm^3
• 极化性: 40.89805 Å^3
• 极化表面积: 75.87 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: 1.72
• LOG S: -3.39
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6