1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 704419
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C20H26N4O4/c1-28-17-6-3-14(4-7-17)8-22-9-15-2-5-16(11-22)24(10-15)19(26)13-23-12-18(25)21-20(23)27/h3-4,6-7,15-16H,2,5,8-13H2,1H3,(H,21,25,27)/t15-,16+/m0/s1
• InChIKey: FIHHYIQXVDVTRU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.640577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8872118
• LogD (pH = 7.4): -1.1215852
• Log P: -0.30436695
• 摩尔折射率: 102.5903 cm^3
• 极化性: 39.795265 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.52
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5