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

• ChemBase编号: 501223
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCn1nc(cc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-5-11-25(23-15)12-8-20(28)26-14-19(17-3-2-4-18(27)13-17)22-21(26)16-6-9-24(22)10-7-16/h2-5,11,13,16,19,21-22,27H,6-10,12,14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: NYVPOARECHQFJP-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 3-{(3R*,3aR*,7aR*)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0060592
• LogD (pH = 7.4): 0.7610031
• Log P: 1.3409376
• 摩尔折射率: 118.9817 cm^3
• 极化性: 41.742035 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 2.23
• LOG S: -3.3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4