1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 622047
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C23H30N4O2/c1-25-14-16(13-24-25)3-8-21(28)27-15-20(17-4-6-19(29-2)7-5-17)23-22(27)18-9-11-26(23)12-10-18/h4-7,13-14,18,20,22-23H,3,8-12,15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: SCIGZTOVKKXFOW-MDNUFGMLSA-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]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (2R*,3R*,6R*)-3-(4-methoxyphenyl)-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8044577
• LogD (pH = 7.4): 0.9679804
• Log P: 1.9031395
• 摩尔折射率: 123.9971 cm^3
• 极化性: 43.65285 Å^3
• 极化表面积: 50.6 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: 2.33
• LOG S: -4.07
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5