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

• ChemBase编号: 664086
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3(CCNCC3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C18H26N4O2S/c1-18(4-6-19-7-5-18)17(24)21-8-13-2-3-15(10-21)22(16(13)23)9-14-11-25-12-20-14/h11-13,15,19H,2-10H2,1H3/t13-,15+/m0/s1
• InChIKey: OEQAJPBHWVJPHE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpiperidine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpiperidine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methylpiperidin-4-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9260013
• LogD (pH = 7.4): -2.3212557
• Log P: 0.29906353
• 摩尔折射率: 96.0354 cm^3
• 极化性: 37.521534 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3