1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-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: 863213
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cn1nnnc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H22N6O2/c25-14-3-1-2-13(8-14)15-9-24(16(26)10-23-11-19-20-21-23)17-12-4-6-22(7-5-12)18(15)17/h1-3,8,11-12,15,17-18,25H,4-7,9-10H2/t15-,17+,18+/m0/s1
• InChIKey: ICNJNPVGXKFAMO-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(1H-tetrazol-1-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.462214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3572743
• LogD (pH = 7.4): -0.59756106
• Log P: -0.06880715
• 摩尔折射率: 108.264 cm^3
• 极化性: 36.43271 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.92
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3