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

• ChemBase编号: 632021
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)CCCn2cncc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCCn1cncc1
• InChI: InChI=1S/C18H31N5O2/c1-20-7-9-21(10-8-20)11-16-12-23(13-17(16)14-24)18(25)3-2-5-22-6-4-19-15-22/h4,6,15-17,24H,2-3,5,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: LNJVRBXYBFPSTB-IAGOWNOFSA-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-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: {(3R*,4R*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}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): -4.802213
• LogD (pH = 7.4): -2.5892165
• Log P: -1.3761159
• 摩尔折射率: 98.985 cm^3
• 极化性: 38.19601 Å^3
• 极化表面积: 64.84 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: -1.89
• LOG S: -1.44
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7