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

• ChemBase编号: 771157
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C22H25N3O2/c26-21(17-5-2-1-3-6-17)23-13-16-8-9-19(15-23)25(14-16)22(27)20-7-4-12-24(20)18-10-11-18/h1-7,12,16,18-19H,8-11,13-15H2/t16-,19+/m0/s1
• InChIKey: BTJIACFVRNPDSF-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4586382
• LogD (pH = 7.4): 2.4586387
• Log P: 2.4586387
• 摩尔折射率: 104.4872 cm^3
• 极化性: 39.448456 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.27
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3