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

• ChemBase编号: 849976
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCCOc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C21H33N3O3/c1-22-9-11-23(12-10-22)14-18-15-24(16-19(18)17-25)21(26)8-5-13-27-20-6-3-2-4-7-20/h2-4,6-7,18-19,25H,5,8-17H2,1H3/t18-,19-/m1/s1
• InChIKey: CWCOVLWDUYIRNK-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]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-phenoxybutan-1-one
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-phenoxybutanoyl)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): -2.5322263
• LogD (pH = 7.4): -0.78339547
• Log P: 0.36100677
• 摩尔折射率: 107.5967 cm^3
• 极化性: 42.05227 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.47
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8