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

• ChemBase编号: 499654
• 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)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCn1nnnc1C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C20H26N6O2/c1-13-21-22-23-26(13)10-7-18(28)25-12-17(15-3-2-4-16(27)11-15)20-19(25)14-5-8-24(20)9-6-14/h2-4,11,14,17,19-20,27H,5-10,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: AWBXRNPCVQEHKW-DFQSSKMNSA-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]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-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]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-{(3R*,3aR*,7aR*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0616844
• LogD (pH = 7.4): -0.29568303
• Log P: 0.2842383
• 摩尔折射率: 117.4041 cm^3
• 极化性: 40.025238 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.04
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4