4-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 485154
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H28N4O3/c26-16-3-1-2-15(10-16)17-11-25(19(28)13-23-9-6-22-18(27)12-23)20-14-4-7-24(8-5-14)21(17)20/h1-3,10,14,17,20-21,26H,4-9,11-13H2,(H,22,27)/t17-,20+,21+/m0/s1
• InChIKey: SZXDIJRAGVVTBW-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-{2-[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.463994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8856363
• LogD (pH = 7.4): -1.0755303
• Log P: -0.5126739
• 摩尔折射率: 105.552 cm^3
• 极化性: 41.12155 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.82
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 3