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

• ChemBase编号: 755929
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccs3)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1sccc1C
• InChI: InChI=1S/C17H24N2OS/c1-12-6-7-21-16(12)11-18-9-14-4-5-15(10-18)19(17(14)20)8-13-2-3-13/h6-7,13-15H,2-5,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: NZUUAZJXNXDRFE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3-methyl-2-thienyl)methyl]-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): -0.16665821
• LogD (pH = 7.4): 1.5296422
• Log P: 2.8791924
• 摩尔折射率: 86.0185 cm^3
• 极化性: 33.382317 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: 2.61
• LOG S: -3.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4