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

• ChemBase编号: 757508
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-15-18(12-23-24(15)2)13-26-14-20(17-5-4-6-19(11-17)27-3)22-21(26)16-7-9-25(22)10-8-16/h4-6,11-12,16,20-22H,7-10,13-14H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: HAWQNXHUPQYFEL-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2834464
• LogD (pH = 7.4): 0.021229573
• Log P: 2.321371
• 摩尔折射率: 120.1653 cm^3
• 极化性: 41.977577 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.0
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4