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

• ChemBase编号: 641890
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN1C(=O)CCCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C22H29N3O3/c26-17-5-3-4-16(12-17)18-13-25(20(28)14-24-9-2-1-6-19(24)27)21-15-7-10-23(11-8-15)22(18)21/h3-5,12,15,18,21-22,26H,1-2,6-11,13-14H2/t18-,21+,22+/m0/s1
• InChIKey: ATDZLWXAJJMDBK-VLCRHTCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.463997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.663687
• LogD (pH = 7.4): 0.1004592
• Log P: 0.66263175
• 摩尔折射率: 106.485 cm^3
• 极化性: 41.43131 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.78
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3