2-(dimethylamino)-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 513730
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CN(C)C)C[C@H](N2CCN(c3c(OC)cccc3)CC2)[C@H](C1)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CN(C)C
• InChI: InChI=1S/C19H30N4O3/c1-20(2)14-19(25)23-12-16(17(24)13-23)22-10-8-21(9-11-22)15-6-4-5-7-18(15)26-3/h4-7,16-17,24H,8-14H2,1-3H3/t16-,17-/m0/s1
• InChIKey: MTFXLUJXQWNKAB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-(N,N-dimethylglycyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1655655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8455226
• LogD (pH = 7.4): -0.25322396
• Log P: 0.16568252
• 摩尔折射率: 102.3829 cm^3
• 极化性: 39.51509 Å^3
• 极化表面积: 59.49 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.27
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 5