1-[(2R,3R,6R)-3-(4-methoxyphenyl)-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: 692558
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCn1nnnc1C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C21H28N6O2/c1-14-22-23-24-27(14)12-9-19(28)26-13-18(15-3-5-17(29-2)6-4-15)21-20(26)16-7-10-25(21)11-8-16/h3-6,16,18,20-21H,7-13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: NRGSEUJQFHBZEM-CEWLAPEOSA-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-(5-methyl-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-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (2R*,3R*,6R*)-3-(4-methoxyphenyl)-5-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0970051
• LogD (pH = 7.4): -0.32466844
• Log P: 0.61048913
• 摩尔折射率: 121.8864 cm^3
• 极化性: 41.93167 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: 1.39
• LOG S: -3.28
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5