5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-5-oxopentanamide

• ChemBase编号: 427106
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCCC(=O)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCC(=O)N
• InChI: InChI=1S/C21H29N3O3/c1-27-16-7-5-14(6-8-16)17-13-24(19(26)4-2-3-18(22)25)20-15-9-11-23(12-10-15)21(17)20/h5-8,15,17,20-21H,2-4,9-13H2,1H3,(H2,22,25)/t17-,20+,21+/m0/s1
• InChIKey: MHIYTIMSMNXVQH-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.095816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0486343
• LogD (pH = 7.4): -0.2762981
• Log P: 0.6588597
• 摩尔折射率: 103.0873 cm^3
• 极化性: 40.38781 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6