(1R,5S,6R,7S)-6-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 600971
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@H]12[C@@H](C(=O)N3CCC(c4ncc[nH]4)CC3)[C@H]3O[C@]1(CN(C2=O)CCC)C=C3
• Canonical SMILES: CCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)C=C2)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H26N4O3/c1-2-9-24-12-20-6-3-14(27-20)15(16(20)19(24)26)18(25)23-10-4-13(5-11-23)17-21-7-8-22-17/h3,6-8,13-16H,2,4-5,9-12H2,1H3,(H,21,22)/t14-,15-,16+,20-/m0/s1
• InChIKey: YLEZZCPBRPEBLD-MFCZKXCZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-6-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-6-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (1R*,5S*,6R*,7S*)-6-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3-propyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-4-one

理论计算性质

JChem

• Acid pKa: 12.895997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8186902
• LogD (pH = 7.4): -0.095681116
• Log P: -0.050434243
• 摩尔折射率: 100.0314 cm^3
• 极化性: 38.439445 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4