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

• ChemBase编号: 413112
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12C(C(=O)N3CC(C3)O)[C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3
• Canonical SMILES: OC1CN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2
• InChI: InChI=1S/C19H27N3O4/c23-13-10-22(11-13)17(24)15-14-4-5-19(26-14)12-21(18(25)16(15)19)9-8-20-6-2-1-3-7-20/h4-5,13-16,23H,1-3,6-12H2/t14-,15?,16?,19-/m0/s1
• InChIKey: UDIXBFTTZACECU-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(3-hydroxyazetidine-1-carbonyl)-3-[2-(piperidin-1-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-(piperidin-1-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-piperidin-1-ylethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.745302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.843355
• LogD (pH = 7.4): -2.0709643
• Log P: -1.1369107
• 摩尔折射率: 95.7217 cm^3
• 极化性: 37.14944 Å^3
• 极化表面积: 73.32 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: 0.17
• LOG S: -1.2
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4