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

• ChemBase编号: 550768
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCn1nnnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H26N6O2/c1-28-16-4-2-14(3-5-16)17-12-26(18(27)8-11-25-13-21-22-23-25)19-15-6-9-24(10-7-15)20(17)19/h2-5,13,15,17,19-20H,6-12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: MGGPGTYLAZISAB-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2200694
• LogD (pH = 7.4): -0.44773316
• Log P: 0.4874244
• 摩尔折射率: 117.4457 cm^3
• 极化性: 40.173244 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.41
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5