5-acetyl-2,4-dimethyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 633012
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC[C@@H]1[C@@H]2C3(CC3)[C@H](C=C2)C1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H24N2O2/c1-10-16(11(2)21-17(10)12(3)22)18(23)20-9-13-8-14-4-5-15(13)19(14)6-7-19/h4-5,13-15,21H,6-9H2,1-3H3,(H,20,23)/t13-,14-,15-/m1/s1
• InChIKey: GJFLQKREYGOTQA-RBSFLKMASA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8595227
• LogD (pH = 7.4): 1.8594942
• Log P: 1.8595232
• 摩尔折射率: 92.0402 cm^3
• 极化性: 34.129536 Å^3
• 极化表面积: 61.96 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: 2
• Log P: 2.09
• LOG S: -3.27
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4