2-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 723432
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C24H32N2O3/c27-17-19-12-18(14-25-10-4-5-11-25)15-26(16-19)24(29)13-22-21(8-9-23(22)28)20-6-2-1-3-7-20/h1-3,6-7,18-19,27H,4-5,8-17H2/t18-,19-/m1/s1
• InChIKey: HMQWOVRXMGRKSO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 15.422343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5045055
• LogD (pH = 7.4): 0.14703341
• Log P: 1.6222466
• 摩尔折射率: 115.3686 cm^3
• 极化性: 44.547108 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6