(1S,5R)-6-(pyridin-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 688859
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H25N5O2/c27-20-14-8-9-16(26(20)12-15-5-3-4-10-22-15)13-25(11-14)21(28)19-17-6-1-2-7-18(17)23-24-19/h3-5,10,14,16H,1-2,6-9,11-13H2,(H,23,24)/t14-,16+/m0/s1
• InChIKey: UCKOBAWPXFOCKH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(pyridin-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.951998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5058861
• LogD (pH = 7.4): 1.5233352
• Log P: 1.5235628
• 摩尔折射率: 105.2371 cm^3
• 极化性: 39.661774 Å^3
• 极化表面积: 82.19 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: -0.06
• LOG S: -1.93
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3