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

• ChemBase编号: 643473
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-21(20-18-3-1-2-4-19(18)23-24-20)26-13-16-5-6-17(26)14-25(12-16)11-15-7-9-22-10-8-15/h1-4,7-10,16-17H,5-6,11-14H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: IIFKCVRKFJXZAS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.194773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41949135
• LogD (pH = 7.4): 1.3222592
• Log P: 1.9041568
• 摩尔折射率: 104.9001 cm^3
• 极化性: 40.98773 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: 0.54
• LOG S: -1.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3