N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 795549
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N12C(CCNC(=O)c3cc(CCC(O)(C)C)ccc3)(CCC1)CCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCC12CCCN2CCC1
• InChI: InChI=1S/C21H32N2O2/c1-20(2,25)11-8-17-6-3-7-18(16-17)19(24)22-13-12-21-9-4-14-23(21)15-5-10-21/h3,6-7,16,25H,4-5,8-15H2,1-2H3,(H,22,24)
• InChIKey: LWQYZKLNCKZGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]benzamide

理论计算性质

JChem

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.888518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8959266
• LogD (pH = 7.4): -0.22185247
• Log P: 2.584329
• 摩尔折射率: 102.7883 cm^3
• 极化性: 39.554043 Å^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.95