N-{2-[(1R,7S)-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl}acetamide

• ChemBase编号: 793372
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12C(C(=O)N3CC=C(CC3)C)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: CC(=O)NCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H25N3O4/c1-12-4-8-21(9-5-12)17(24)15-14-3-6-19(26-14)11-22(18(25)16(15)19)10-7-20-13(2)23/h3-4,6,14-16H,5,7-11H2,1-2H3,(H,20,23)/t14-,15?,16?,19-/m0/s1
• InChIKey: FZODVNDSOSOZKY-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,7S)-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[(1R,7S)-6-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• 别名: N-(2-{(3aR*,6S*)-7-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-1-oxo-1,6,7,7a-tetrahydro-3a,6-epoxyisoindol-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3902025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2944857
• LogD (pH = 7.4): -1.2944854
• Log P: -1.2944854
• 摩尔折射率: 96.3473 cm^3
• 极化性: 36.701015 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.38
• LOG S: -1.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4