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

• ChemBase编号: 594213
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: C12C(C(=O)N3CCN(C(=O)C)CCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H26N4O4/c1-15(27)24-8-3-9-25(11-10-24)20(28)18-17-5-6-22(30-17)14-26(21(29)19(18)22)13-16-4-2-7-23-12-16/h2,4-7,12,17-19H,3,8-11,13-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: MLQMYAMCMGXPKD-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.349937
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6355598
• LogD (pH = 7.4): -1.5642967
• Log P: -1.5632871
• 摩尔折射率: 109.2095 cm^3
• 极化性: 41.949295 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -0.41
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3