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

• ChemBase编号: 684187
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)Cl)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-25-17-7-5-14(20)8-16(17)19(24)21-10-13-4-6-15(11-21)22(18(13)23)9-12-2-3-12/h5,7-8,12-13,15H,2-4,6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: QKQLIVAQFOYZAA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chloro-2-methoxybenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chloro-2-methoxybenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-chloro-2-methoxybenzoyl)-6-(cyclopropylmethyl)-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): 2.255858
• LogD (pH = 7.4): 2.2558587
• Log P: 2.2558587
• 摩尔折射率: 95.6845 cm^3
• 极化性: 36.867607 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4