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

• ChemBase编号: 329731
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C12C(C(=O)N3CCN(CC3)C)[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)C
• InChI: InChI=1S/C18H27N3O4/c1-3-24-11-10-21-12-18-5-4-13(25-18)14(15(18)17(21)23)16(22)20-8-6-19(2)7-9-20/h4-5,13-15H,3,6-12H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: RVDZAAYHHPDMBM-HKLFFYFNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-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-(2-ethoxyethyl)-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-(2-ethoxyethyl)-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: 16.364077
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4923909
• LogD (pH = 7.4): -1.1746178
• Log P: -1.0471095
• 摩尔折射率: 93.4093 cm^3
• 极化性: 36.103474 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.03
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5