3-[(2R,3R,6R)-5-(1-methyl-1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 413178
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H25N3O2/c1-22-9-3-6-18(22)21(26)24-13-17(15-4-2-5-16(25)12-15)20-19(24)14-7-10-23(20)11-8-14/h2-6,9,12,14,17,19-20,25H,7-8,10-11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: NZVPDZMKCUFRLT-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(1-methyl-1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(1-methylpyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.460301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28206706
• LogD (pH = 7.4): 1.4706999
• Log P: 1.9597342
• 摩尔折射率: 101.492 cm^3
• 极化性: 38.74356 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.91
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2