(3R,5S)-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 480955
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C18H27N3O3/c1-18(2)12-20(17(23)16-10-14(22)11-19-16)8-9-21(18)13-4-6-15(24-3)7-5-13/h4-7,14,16,19,22H,8-12H2,1-3H3/t14-,16+/m1/s1
• InChIKey: OPOFIASMBPTRPL-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.43655
• LogD (pH = 7.4): -1.0613947
• Log P: 0.6732907
• 摩尔折射率: 93.0666 cm^3
• 极化性: 36.145325 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.12
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3