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

• ChemBase编号: 666286
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(c1c([nH]cc1)C)N1[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)c1cc[nH]c1C)N(C)C
• InChI: InChI=1S/C16H24N4O2/c1-11-14(6-7-17-11)15(21)20-9-12-4-5-13(20)10-19(8-12)16(22)18(2)3/h6-7,12-13,17H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ONECZLPNRYLDTG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30858976
• LogD (pH = 7.4): 0.30859032
• Log P: 0.30859035
• 摩尔折射率: 85.4511 cm^3
• 极化性: 31.965944 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.72
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1