(3S,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 373715
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: N1(C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H25ClN4O3/c22-16-10-20-19(28-14-29-20)9-15(16)11-24-12-17(18(27)13-24)25-5-7-26(8-6-25)21-3-1-2-4-23-21/h1-4,9-10,17-18,27H,5-8,11-14H2/t17-,18-/m0/s1
• InChIKey: AGHNMRPVDHVFQC-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1847925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.120602936
• LogD (pH = 7.4): 2.078476
• Log P: 2.5334973
• 摩尔折射率: 111.5604 cm^3
• 极化性: 43.303574 Å^3
• 极化表面积: 61.3 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: 2.38
• LOG S: -2.19
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 4