2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 865607
• 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)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)NC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)22-20(25)21(26)24-12-17(14-4-6-16(27-3)7-5-14)19-18(24)15-8-10-23(19)11-9-15/h4-7,13,15,17-19H,8-12H2,1-3H3,(H,22,25)/t17-,18+,19+/m0/s1
• InChIKey: XLBOOBSXFVOSHM-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.045009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90996623
• LogD (pH = 7.4): 0.8157502
• Log P: 1.3460815
• 摩尔折射率: 103.452 cm^3
• 极化性: 40.38781 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4