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

• ChemBase编号: 825411
• 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(C[C@H]1CC2)Cc1sc(cc1)C)CC1CC1
• Canonical SMILES: Cc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C17H24N2OS/c1-12-2-7-16(21-12)11-18-9-14-5-6-15(10-18)19(17(14)20)8-13-3-4-13/h2,7,13-15H,3-6,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: BSLKLFRFBWGWLQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-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): 0.08927093
• LogD (pH = 7.4): 1.8294525
• Log P: 3.0116317
• 摩尔折射率: 86.0336 cm^3
• 极化性: 33.385822 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