(1R,7S)-3-(2-ethoxyethyl)-6-(4-ethylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 627376
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C12C(C(=O)N3CCN(CC3)CC)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C19H29N3O4/c1-3-20-7-9-21(10-8-20)17(23)15-14-5-6-19(26-14)13-22(11-12-25-4-2)18(24)16(15)19/h5-6,14-16H,3-4,7-13H2,1-2H3/t14-,15?,16?,19-/m0/s1
• InChIKey: WJZBUYBZHKUVHM-QAVIERHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.364077
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.391398
• LogD (pH = 7.4): -0.9023869
• Log P: -0.6903015
• 摩尔折射率: 98.1579 cm^3
• 极化性: 37.936802 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: 0.94
• LOG S: -1.55
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6