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

• ChemBase编号: 488580
• 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)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H29N3O3/c1-22-18(25)7-8-19(26)24-13-17(14-3-5-16(27-2)6-4-14)21-20(24)15-9-11-23(21)12-10-15/h3-6,15,17,20-21H,7-13H2,1-2H3,(H,22,25)/t17-,20+,21+/m0/s1
• InChIKey: LTHDBKBJNFULQG-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.844987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2695267
• LogD (pH = 7.4): -0.49719065
• Log P: 0.43796715
• 摩尔折射率: 103.383 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5