(1S,5R)-3-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 850476
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)C/C(=C\CC(C)C)/c1ccccc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1C[C@@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C21H30N2O/c1-16(2)11-12-18(17-7-4-3-5-8-17)13-23-14-19-9-6-10-20(15-23)22-21(19)24/h3-5,7-8,12,16,19-20H,6,9-11,13-15H2,1-2H3,(H,22,24)/b18-12+/t19-,20+/m1/s1
• InChIKey: YQXHUPGWWBXBGY-FRKBIFFFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.757731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.92009777
• LogD (pH = 7.4): 2.6103578
• Log P: 3.9786716
• 摩尔折射率: 100.2009 cm^3
• 极化性: 39.09329 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.75
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5