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

• ChemBase编号: 694386
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: N1(C(=O)N2CCN(CC2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H25N5O2S/c1-19-4-6-20(7-5-19)17(24)21-8-13-2-3-15(10-21)22(16(13)23)9-14-11-25-12-18-14/h11-13,15H,2-10H2,1H3/t13-,15+/m0/s1
• InChIKey: YJZZXUSJUPWYOT-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpiperazine-1-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpiperazine-1-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methylpiperazin-1-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: 0
• LogD (pH = 5.5): -1.8112525
• LogD (pH = 7.4): -0.5183837
• Log P: -0.39960247
• 摩尔折射率: 95.623 cm^3
• 极化性: 36.84209 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.92
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2