1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 611853
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H35N3O2/c1-3-23(2)13-20-14-25(15-21(20)17-26)22(27)16-24-11-9-19(10-12-24)18-7-5-4-6-8-18/h4-8,19-21,26H,3,9-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: UCIBXTFSAGKMAM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-phenylpiperidin-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7007756
• LogD (pH = 7.4): -1.6609442
• Log P: 0.9908053
• 摩尔折射率: 111.0933 cm^3
• 极化性: 43.144726 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7