(1S,5R)-6-(2-methoxyethyl)-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 330433
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3n[nH]c4c3CCCC4)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-27-11-10-24-15-7-6-14(20(24)26)12-23(13-15)19(25)9-8-18-16-4-2-3-5-17(16)21-22-18/h14-15H,2-13H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: NCWJZDFEIRUKHT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80091983
• LogD (pH = 7.4): 0.8011119
• Log P: 0.8011144
• 摩尔折射率: 102.9477 cm^3
• 极化性: 39.244713 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6