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

• ChemBase编号: 470869
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C12C(C(=O)N3CCN(CC3)C)[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)N1CCN(CC1)C
• InChI: InChI=1S/C22H27N3O4/c1-23-8-10-24(11-9-23)20(26)18-17-6-7-22(29-17)14-25(21(27)19(18)22)13-15-4-3-5-16(12-15)28-2/h3-7,12,17-19H,8-11,13-14H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: MXQGGJVTFUUFGK-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(4-methylpiperazine-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-(4-methylpiperazine-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-[(4-methylpiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.348705
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2354214
• LogD (pH = 7.4): 0.08235161
• Log P: 0.20985995
• 摩尔折射率: 108.693 cm^3
• 极化性: 41.965103 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.48
• LOG S: -2.73
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4