(1S,5R)-6-(cyclopropylmethyl)-3-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 706621
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-24-20(17-5-3-2-4-6-17)11-12-21(24)23(28)25-14-18-9-10-19(15-25)26(22(18)27)13-16-7-8-16/h2-6,11-12,16,18-19H,7-10,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: HNMNNXXVFRYMGO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(1-methyl-5-phenylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6002724
• LogD (pH = 7.4): 2.6002731
• Log P: 2.6002731
• 摩尔折射率: 108.9632 cm^3
• 极化性: 42.855762 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4