2-amino-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one

• ChemBase编号: 543056
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)C(N)(C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-19(2,20)18(24)22-11-15(13-4-3-5-14(23)10-13)17-16(22)12-6-8-21(17)9-7-12/h3-5,10,12,15-17,23H,6-9,11,20H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: NNYWKAJYFDSRMF-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(2-amino-2-methylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.520585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.803833
• LogD (pH = 7.4): -0.59569615
• Log P: 0.81636906
• 摩尔折射率: 93.8554 cm^3
• 极化性: 36.945377 Å^3
• 极化表面积: 69.8 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.28
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 2