1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 433563
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-4-8-20-15-25(16-21(20)23(2)3)22(26)17-24-13-11-19(12-14-24)18-9-6-5-7-10-18/h5-7,9-10,19-21H,4,8,11-17H2,1-3H3/t20-,21-/m1/s1
• InChIKey: ZOXUXFUPTFSUGL-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(4-phenyl-1-piperidinyl)acetyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.601799
• LogD (pH = 7.4): 0.69997877
• Log P: 2.9150589
• 摩尔折射率: 108.678 cm^3
• 极化性: 42.544346 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.26
• LOG S: -4.59
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6