(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 514126
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C21H23N3O5/c1-28-14-4-2-3-13(9-14)10-24-12-21-6-5-15(29-21)17(18(21)20(24)27)19(26)23-8-7-22-16(25)11-23/h2-6,9,15,17-18H,7-8,10-12H2,1H3,(H,22,25)/t15-,17?,18?,21-/m0/s1
• InChIKey: RIINPDOKDKKZBW-NSUOALMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.820137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9140678
• LogD (pH = 7.4): -0.914068
• Log P: -0.9140678
• 摩尔折射率: 103.4774 cm^3
• 极化性: 39.86071 Å^3
• 极化表面积: 88.18 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: -0.53
• LOG S: -1.68
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4