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

• ChemBase编号: 409444
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H21N3O3S/c23-17(21-6-8-26-9-7-21)15-14-3-4-19(25-14)12-22(18(24)16(15)19)11-13-2-1-5-20-10-13/h1-5,10,14-16H,6-9,11-12H2/t14-,15?,16?,19-/m0/s1
• InChIKey: MCHDNHMWNFXZCX-QAVIERHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.34955
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40837458
• LogD (pH = 7.4): -0.33711165
• Log P: -0.336102
• 摩尔折射率: 99.3829 cm^3
• 极化性: 38.254547 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.91
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3