(1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 381021
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSCC3CC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CSCC1CC1
• InChI: InChI=1S/C17H23N3O2S2/c21-16(10-23-8-12-1-2-12)19-5-13-3-4-15(7-19)20(17(13)22)6-14-9-24-11-18-14/h9,11-13,15H,1-8,10H2/t13-,15+/m0/s1
• InChIKey: RPVNRLBEXOPULH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(cyclopropylmethyl)thio]acetyl}-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): 0.9297017
• LogD (pH = 7.4): 0.9298435
• Log P: 0.9298453
• 摩尔折射率: 95.5742 cm^3
• 极化性: 37.227978 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.64
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6