(1R,6S)-9-methyl-3-(5-phenyl-1H-pyrrole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 487407
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2[nH]c(cc2)c2ccccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-21-15-7-8-16(21)13-22(12-11-15)19(23)18-10-9-17(20-18)14-5-3-2-4-6-14/h2-6,9-10,15-16,20H,7-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: PARJVEILPSMBSU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-(5-phenyl-1H-pyrrole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-(5-phenyl-1H-pyrrole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 12.488265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7725349
• LogD (pH = 7.4): 0.92493427
• Log P: 2.2707608
• 摩尔折射率: 92.3767 cm^3
• 极化性: 36.64801 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.49
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2