(1S,5R)-6-(2-methyl-1H-pyrrole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 526659
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(c1c([nH]cc1)C)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-17-21(11-12-23-17)22(26)25-15-19-9-10-20(25)16-24(14-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,11-12,19-20,23H,5,8-10,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: QNGRURBLAAFTBQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methyl-1H-pyrrole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methyl-1H-pyrrole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.012134
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14532046
• LogD (pH = 7.4): 1.647506
• Log P: 3.4255924
• 摩尔折射率: 106.6784 cm^3
• 极化性: 40.650658 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5