1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 455561
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H30N6O2/c1-13-18-16(20-19-13)3-4-17(25)23-10-14(15(11-23)12-24)9-22-7-5-21(2)6-8-22/h14-15,24H,3-12H2,1-2H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: KBHQKOOWWNNCRE-HUUCEWRRSA-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 9.225165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.157213
• LogD (pH = 7.4): -2.3852425
• Log P: -1.5867014
• 摩尔折射率: 98.4144 cm^3
• 极化性: 37.247337 Å^3
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.37
• LOG S: -1.04
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 6