(1S,5R)-3-(2-cyclopentylacetyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 578730
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CC3CCCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CC1CCCC1
• InChI: InChI=1S/C18H25N3O2S/c22-17(7-13-3-1-2-4-13)20-8-14-5-6-16(10-20)21(18(14)23)9-15-11-24-12-19-15/h11-14,16H,1-10H2/t14-,16+/m0/s1
• InChIKey: SOKOCJNNGVQEBU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-cyclopentylacetyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-cyclopentylacetyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(cyclopentylacetyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4968616
• LogD (pH = 7.4): 1.4970045
• Log P: 1.4970064
• 摩尔折射率: 92.2791 cm^3
• 极化性: 35.992085 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4