(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 467784
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C12C(C(=O)N3CCN(CC3)CC=C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: C=CCN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)OC)O2
• InChI: InChI=1S/C24H29N3O4/c1-3-9-25-10-12-26(13-11-25)22(28)20-19-7-8-24(31-19)16-27(23(29)21(20)24)15-17-5-4-6-18(14-17)30-2/h3-8,14,19-21H,1,9-13,15-16H2,2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: WNOQJISRGGKWFC-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348703
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18556803
• LogD (pH = 7.4): 0.87794733
• Log P: 0.9411098
• 摩尔折射率: 117.8557 cm^3
• 极化性: 45.396564 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6