(1R,7S)-6-(3-hydroxyazetidine-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: 712135
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12C(C(=O)N3CC(C3)O)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: OC1CN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2
• InChI: InChI=1S/C19H21N3O4/c23-13-9-22(10-13)17(24)15-14-1-5-19(26-14)11-21(18(25)16(15)19)8-4-12-2-6-20-7-3-12/h1-3,5-7,13-16,23H,4,8-11H2/t14-,15?,16?,19-/m0/s1
• InChIKey: BDSGVAODROLPFQ-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(3-hydroxyazetidine-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-(3-hydroxyazetidine-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-[(3-hydroxyazetidin-1-yl)carbonyl]-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: 14.7454405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.326752
• LogD (pH = 7.4): -1.2121956
• Log P: -1.2104595
• 摩尔折射率: 92.7713 cm^3
• 极化性: 35.842033 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: 0.18
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4