(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 467040
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(c(nc(c1C)C)C)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C21H30N6O/c1-15-16(2)24-18(17(3)23-15)12-25-13-19(20(28)14-25)26-8-10-27(11-9-26)21-6-4-5-7-22-21/h4-7,19-20,28H,8-14H2,1-3H3/t19-,20-/m0/s1
• InChIKey: DUDKAQBFXSPWDW-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184702
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.987838
• LogD (pH = 7.4): -0.0552323
• Log P: 0.34645674
• 摩尔折射率: 109.9272 cm^3
• 极化性: 42.452847 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4