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

• ChemBase编号: 859580
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H21N5OS/c25-19(18-16-3-1-2-4-17(16)21-22-18)24-8-13-5-6-15(24)10-23(7-13)9-14-11-26-12-20-14/h1-4,11-13,15H,5-10H2,(H,21,22)/t13-,15+/m0/s1
• InChIKey: MKBWOBSVIXLJMK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC传统名: 3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• 别名: 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: 10.192899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8038975
• LogD (pH = 7.4): 1.8076434
• Log P: 1.8620939
• 摩尔折射率: 101.7432 cm^3
• 极化性: 39.651382 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: 0.25
• LOG S: -3.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3