1-[(2,3-difluorophenyl)methyl]-3-{[(hexahydro-1H-pyrrolizin-7a-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 588997
• 分子式: C21H29F2N3O2
• 平均质量: 393.4706664
• 单一同位素质量: 393.22278362
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC12N(CCC2)CCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC12CCCN2CCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H29F2N3O2/c22-17-6-1-5-16(18(17)23)13-25-10-4-9-21(28,19(25)27)15-24-14-20-7-2-11-26(20)12-3-8-20/h1,5-6,24,28H,2-4,7-15H2
• InChIKey: VUICBEOWAAMVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2741416
• LogD (pH = 7.4): -0.82183665
• Log P: 1.7527763
• 摩尔折射率: 103.6432 cm^3
• 极化性: 40.007687 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.33
• LOG S: -3.2
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6