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

• ChemBase编号: 658737
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)C(=O)c2cnccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C23H25N3O3/c1-29-18-6-4-15(5-7-18)19-14-26(20-16-8-11-25(12-9-16)21(19)20)23(28)22(27)17-3-2-10-24-13-17/h2-7,10,13,16,19-21H,8-9,11-12,14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: KDGGZXINFMBFLB-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[(2R*,3R*,6R*)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16092646
• LogD (pH = 7.4): 1.4139351
• Log P: 1.6925317
• 摩尔折射率: 109.2259 cm^3
• 极化性: 42.396038 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.53
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4