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

• ChemBase编号: 417394
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: [C@H]12[C@@H](C(=O)N3CCC(c4n(CC5CC5)ccn4)CC3)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H28N4O3/c1-24-13-22-7-4-16(29-22)17(18(22)21(24)28)20(27)25-9-5-15(6-10-25)19-23-8-11-26(19)12-14-2-3-14/h4,7-8,11,14-18H,2-3,5-6,9-10,12-13H2,1H3/t16-,17-,18+,22-/m0/s1
• InChIKey: PORXKMXESMJGKW-AYMMHLMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40289
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6058635
• LogD (pH = 7.4): 0.043971244
• Log P: 0.074488744
• 摩尔折射率: 107.5975 cm^3
• 极化性: 41.310783 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.02
• LOG S: -2.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4