ethyl 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 513130
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(c([nH]c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C17H25N3O3/c1-4-23-17(22)15-10(2)14(11(3)19-15)16(21)20-12-5-6-13(20)9-18-8-7-12/h12-13,18-19H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: RLPJQRZBQIQQLZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.166577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5333167
• LogD (pH = 7.4): 0.06411276
• Log P: 1.3937541
• 摩尔折射率: 89.0331 cm^3
• 极化性: 33.653503 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.93
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4