3-{[(hexahydro-1H-pyrrolizin-7a-ylmethyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 660662
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(=O)C(O)(CNCC23N(CCC3)CCC2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC12CCCN2CCC1)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-20-22(27,18-23-17-21-10-4-14-25(21)15-5-11-21)12-6-13-24(20)16-9-19-7-2-1-3-8-19/h1-3,7-8,23,27H,4-6,9-18H2
• InChIKey: ARVOSFMSZAGMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(hexahydro-1H-pyrrolizin-7a-ylmethyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-{[(hexahydropyrrolizin-7a-ylmethyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-{[(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.459064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2708883
• LogD (pH = 7.4): -0.8185844
• Log P: 1.7560335
• 摩尔折射率: 107.9654 cm^3
• 极化性: 42.490368 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7