(1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 777698
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C17H22N4OS/c1-19-6-2-3-16(19)17(22)21-8-13-4-5-15(21)10-20(7-13)9-14-11-23-12-18-14/h2-3,6,11-13,15H,4-5,7-10H2,1H3/t13-,15+/m0/s1
• InChIKey: CDZVPWPNRGZFBU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrrole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11387026
• LogD (pH = 7.4): 1.2906576
• Log P: 1.3767431
• 摩尔折射率: 91.6331 cm^3
• 极化性: 34.815933 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3