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

• ChemBase编号: 675367
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)19(26)8-9-20(27)25-14-18(15-4-6-17(28-3)7-5-15)22-21(25)16-10-12-24(22)13-11-16/h4-7,16,18,21-22H,8-14H2,1-3H3/t18-,21+,22+/m0/s1
• InChIKey: YHOMCLFXNRJERY-VLCRHTCISA-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,N-dimethyl-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,N-dimethyl-4-oxobutanamide
• 别名: 4-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0458508
• LogD (pH = 7.4): -0.27351457
• Log P: 0.6616432
• 摩尔折射率: 108.2797 cm^3
• 极化性: 42.2274 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.51
• LOG S: -3.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5