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

• ChemBase编号: 692975
• 分子式: C18H22Cl2N2O
• 平均质量: 353.28608
• 单一同位素质量: 352.11091869
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)Cl)Cl)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cl
• InChI: InChI=1S/C18H22Cl2N2O/c19-15-4-6-17(20)14(7-15)10-21-9-13-3-5-16(11-21)22(18(13)23)8-12-1-2-12/h4,6-7,12-13,16H,1-3,5,8-11H2/t13-,16+/m0/s1
• InChIKey: GNTXACFEVIHCEQ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3395257
• LogD (pH = 7.4): 3.5630658
• Log P: 3.660979
• 摩尔折射率: 93.697 cm^3
• 极化性: 36.71777 Å^3
• 极化表面积: 23.55 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: 3.59
• LOG S: -4.84
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4