[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-propoxybenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 768382
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2c(OCCC)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-3-12-27-20-7-5-4-6-19(20)21(26)24-14-17(18(15-24)16-25)13-23-10-8-22(2)9-11-23/h4-7,17-18,25H,3,8-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: KNERMPZZTFPRHC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-propoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-propoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-propoxybenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.977753
• LogD (pH = 7.4): -0.2244114
• Log P: 0.8942628
• 摩尔折射率: 108.5865 cm^3
• 极化性: 41.834637 Å^3
• 极化表面积: 56.25 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: 0.06
• LOG S: -3.3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7