(1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 329944
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)c2n(ccc2)C(C)C)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C(C)C)N(C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)21-9-5-6-16(21)17(23)22-11-14-7-8-15(22)12-20(10-14)18(24)19(3)4/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: KHVVYEFEBLZLHM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(1-isopropylpyrrole-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0260886
• LogD (pH = 7.4): 1.0260892
• Log P: 1.0260892
• 摩尔折射率: 94.243 cm^3
• 极化性: 35.634117 Å^3
• 极化表面积: 48.79 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: 0.5
• LOG S: -2.05
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2