(1S,5R)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 853584
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(N(C)C)cccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)18-6-4-3-5-17(18)20(25)22-12-15-9-10-16(13-22)23(19(15)24)11-14-7-8-14/h3-6,14-16H,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: VNISTRNHHKZLRN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9171946
• LogD (pH = 7.4): 1.9175249
• Log P: 1.9175291
• 摩尔折射率: 98.8451 cm^3
• 极化性: 37.265347 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4