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

• ChemBase编号: 727523
• 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(Cc3c(cc4c(c3)OCO4)Cl)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H23ClN2O3/c20-16-6-18-17(24-11-25-18)5-14(16)9-21-8-13-3-4-15(10-21)22(19(13)23)7-12-1-2-12/h5-6,12-13,15H,1-4,7-11H2/t13-,15+/m0/s1
• InChIKey: LBOONAIQCCQSRR-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2397437
• LogD (pH = 7.4): 2.5539467
• Log P: 2.6801677
• 摩尔折射率: 94.6591 cm^3
• 极化性: 37.334778 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4