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

• ChemBase编号: 644514
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-3-13-25-18-10-9-17(21(25)26)14-24(15-18)22(27)20-12-11-19(23(20)2)16-7-5-4-6-8-16/h4-8,11-12,17-18H,3,9-10,13-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: BARUPRJNHYGUIO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methyl-5-phenylpyrrole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-6-propyl-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): 2.6990256
• LogD (pH = 7.4): 2.699026
• Log P: 2.699026
• 摩尔折射率: 106.2938 cm^3
• 极化性: 41.74477 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: 1.74
• LOG S: -3.35
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4