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

• ChemBase编号: 862055
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)Cn1nnnc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C19H24N6O/c1-13-2-4-14(5-3-13)16-10-25(17(26)11-24-12-20-21-22-24)18-15-6-8-23(9-7-15)19(16)18/h2-5,12,15-16,18-19H,6-11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: IESOVBOTSPRZGT-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8748132
• LogD (pH = 7.4): -0.110393114
• Log P: 0.9215043
• 摩尔折射率: 111.3243 cm^3
• 极化性: 37.565327 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3