2-(2,3-dihydro-1H-inden-1-yl)-N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)acetamide

• ChemBase编号: 719490
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N12C(CNC(=O)CC3c4c(CC3)cccc4)(CCC2)CCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC12CCCN2CCC1
• InChI: InChI=1S/C19H26N2O/c22-18(13-16-8-7-15-5-1-2-6-17(15)16)20-14-19-9-3-11-21(19)12-4-10-19/h1-2,5-6,16H,3-4,7-14H2,(H,20,22)
• InChIKey: UGCDIZRUUYRUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(hexahydropyrrolizin-7a-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.040176
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.76969916
• LogD (pH = 7.4): 0.49211097
• Log P: 2.622786
• 摩尔折射率: 89.134 cm^3
• 极化性: 34.748375 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4