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

• ChemBase编号: 784335
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-13-2-5-18-17(6-13)19(23-22-18)20(26)25-8-14-3-4-16(25)10-24(7-14)9-15-11-27-12-21-15/h2,5-6,11-12,14,16H,3-4,7-10H2,1H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: QVWLKHBMFZJZOZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC传统名: 5-methyl-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• 别名: 5-methyl-3-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.383534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.308616
• LogD (pH = 7.4): 2.3201823
• Log P: 2.3755155
• 摩尔折射率: 106.7844 cm^3
• 极化性: 41.413807 Å^3
• 极化表面积: 65.12 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: 0.71
• LOG S: -2.59
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3