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

• ChemBase编号: 520893
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24N4OS/c24-19(18-2-1-7-22(18)16-5-6-16)23-9-14-3-4-17(23)11-21(8-14)10-15-12-25-13-20-15/h1-2,7,12-14,16-17H,3-6,8-11H2/t14-,17+/m0/s1
• InChIKey: HVHHLWZOSACAMC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-cyclopropyl-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-cyclopropylpyrrole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-cyclopropyl-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): 0.58161086
• LogD (pH = 7.4): 1.7566375
• Log P: 1.8423076
• 摩尔折射率: 98.8443 cm^3
• 极化性: 37.76766 Å^3
• 极化表面积: 41.37 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: -0.27
• LOG S: -2.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4