(3S,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-ol

• ChemBase编号: 437743
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2(CC2)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)C1(C)CC1
• InChI: InChI=1S/C20H29N3O3/c1-20(7-8-20)19(25)23-13-16(17(24)14-23)22-11-9-21(10-12-22)15-5-3-4-6-18(15)26-2/h3-6,16-17,24H,7-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: HMZBMITZWZOXCN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-[(1-methylcyclopropyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4213825
• LogD (pH = 7.4): 1.5371586
• Log P: 1.6099945
• 摩尔折射率: 100.8541 cm^3
• 极化性: 39.101116 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4