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

• ChemBase编号: 740552
• 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)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCN
• Canonical SMILES: NCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O2/c1-24-15-4-2-13(3-5-15)16-12-22(17(23)6-9-20)18-14-7-10-21(11-8-14)19(16)18/h2-5,14,16,18-19H,6-12,20H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: UUGJZEKXMSCPQC-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-amino-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1322894
• LogD (pH = 7.4): -2.1372118
• Log P: 0.50925386
• 摩尔折射率: 93.8299 cm^3
• 极化性: 37.017403 Å^3
• 极化表面积: 58.8 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: 1.59
• LOG S: -2.96
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4