(1S,5R)-6-(cyclopropylmethyl)-3-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 848021
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(sc3)CC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H24N2O2S/c1-2-16-7-14(11-23-16)17(21)19-9-13-5-6-15(10-19)20(18(13)22)8-12-3-4-12/h7,11-13,15H,2-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: XTTRIWCZADECFL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-ethyl-3-thienyl)carbonyl]-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): 2.680356
• LogD (pH = 7.4): 2.6803567
• Log P: 2.6803567
• 摩尔折射率: 91.1026 cm^3
• 极化性: 34.731983 Å^3
• 极化表面积: 40.62 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: 2.16
• LOG S: -3.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4