[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 766469
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H31N3O3/c1-18-4-6-19(7-5-18)10-15-11-20(12-16(15)13-21)17(22)14-2-8-23-9-3-14/h14-16,21H,2-13H2,1H3/t15-,16-/m1/s1
• InChIKey: NZYZYZFDZDNJRW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.153799
• LogD (pH = 7.4): -2.4049673
• Log P: -1.2605649
• 摩尔折射率: 90.9309 cm^3
• 极化性: 35.439167 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.33
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4