(1R,7S)-6-(azetidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 426544
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C12C(C(=O)N3CCC3)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N1CCC1
• InChI: InChI=1S/C19H21N3O3/c23-17(21-9-1-10-21)15-14-2-6-19(25-14)12-22(18(24)16(15)19)11-5-13-3-7-20-8-4-13/h2-4,6-8,14-16H,1,5,9-12H2/t14-,15?,16?,19-/m0/s1
• InChIKey: VQZAFRAUIMIKBH-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(azetidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(azetidine-1-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(azetidin-1-ylcarbonyl)-2-(2-pyridin-4-ylethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.379627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6364573
• LogD (pH = 7.4): -0.52190095
• Log P: -0.5201648
• 摩尔折射率: 91.6742 cm^3
• 极化性: 35.189533 Å^3
• 极化表面积: 62.74 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: 0.55
• LOG S: -1.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4