(1S,5R)-3-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 403309
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3n(ccc3)C(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)22-7-3-4-17(22)19(25)21-8-14-5-6-16(10-21)23(18(14)24)9-15-11-26-12-20-15/h3-4,7,11-14,16H,5-6,8-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: SIBBQQHVXAKFRW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-isopropylpyrrole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-isopropyl-1H-pyrrol-2-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4904463
• LogD (pH = 7.4): 1.4905883
• Log P: 1.4905901
• 摩尔折射率: 100.4737 cm^3
• 极化性: 38.21009 Å^3
• 极化表面积: 58.44 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: -0.42
• LOG S: -2.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4