1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

• ChemBase编号: 469894
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-22-9-11-23(12-10-22)13-18-14-24(15-19(18)16-25)21(26)8-5-17-3-6-20(27-2)7-4-17/h3-4,6-7,18-19,25H,5,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: XXEADSZMLDFPTF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• 别名: {(3R*,4R*)-1-[3-(4-methoxyphenyl)propanoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4535666
• LogD (pH = 7.4): -0.7047358
• Log P: 0.43966648
• 摩尔折射率: 107.9663 cm^3
• 极化性: 42.04962 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.38
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7