(1R,5R)-6-methyl-3-[3-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 710140
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2cc(n3cccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C19H23N3O/c1-20-12-15-7-8-18(20)14-22(13-15)19(23)16-5-4-6-17(11-16)21-9-2-3-10-21/h2-6,9-11,15,18H,7-8,12-14H2,1H3/t15-,18-/m1/s1
• InChIKey: UDYYABSTUREETR-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[3-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[3-(pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-[3-(1H-pyrrol-1-yl)benzoyl]-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): -0.13299547
• LogD (pH = 7.4): 1.6330513
• Log P: 2.6499627
• 摩尔折射率: 102.5537 cm^3
• 极化性: 35.959866 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.01
• LOG S: -3.17
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2