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

• ChemBase编号: 706161
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C[C@H](N2CCN(c3c(OC)cccc3)CC2)[C@H](C1)O)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccc1OC)O
• InChI: InChI=1S/C19H29N3O4/c1-3-26-14-19(24)22-12-16(17(23)13-22)21-10-8-20(9-11-21)15-6-4-5-7-18(15)25-2/h4-7,16-17,23H,3,8-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: OPTUFAATTUSCLP-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7254715
• LogD (pH = 7.4): 0.38506803
• Log P: 0.45687044
• 摩尔折射率: 100.1559 cm^3
• 极化性: 38.695015 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6