ethyl 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 696921
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C19H26N2O3/c1-4-24-19(23)17-10(2)16(11(3)20-17)18(22)21-8-14-12-5-6-13(7-12)15(14)9-21/h12-15,20H,4-9H2,1-3H3/t12-,13+,14-,15+
• InChIKey: BNSUQQFPDQJFQN-NMWPEEMBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.180753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5712883
• LogD (pH = 7.4): 2.5712261
• Log P: 2.5712893
• 摩尔折射率: 93.1089 cm^3
• 极化性: 35.075638 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.15
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4