(3S,5S)-5-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-methylpyrrolidin-3-amine

• ChemBase编号: 421296
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCN(Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1C)N)OC
• InChI: InChI=1S/C19H30N4O3/c1-21-13-15(20)11-17(21)19(24)23-8-6-22(7-9-23)12-14-10-16(25-2)4-5-18(14)26-3/h4-5,10,15,17H,6-9,11-13,20H2,1-3H3/t15-,17-/m0/s1
• InChIKey: RUENNXAOONBZDB-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-{[4-(2,5-dimethoxybenzyl)piperazin-1-yl]carbonyl}-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9478881
• LogD (pH = 7.4): -2.0432546
• Log P: -0.0720132
• 摩尔折射率: 101.5391 cm^3
• 极化性: 39.948566 Å^3
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.35
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 5