(1R,7S)-N-methyl-3-(3-methylbutyl)-4-oxo-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 504134
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12C(C(=O)N(Cc3nccnc3)C)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnccn1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)5-9-24-12-20-6-4-15(27-20)16(17(20)19(24)26)18(25)23(3)11-14-10-21-7-8-22-14/h4,6-8,10,13,15-17H,5,9,11-12H2,1-3H3/t15-,16?,17?,20-/m0/s1
• InChIKey: WKIOYNHKNSXNJN-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-(3-methylbutyl)-4-oxo-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-3-(3-methylbutyl)-4-oxo-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-2-(3-methylbutyl)-1-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.377663
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22254613
• LogD (pH = 7.4): -0.22254325
• Log P: -0.22254321
• 摩尔折射率: 99.7659 cm^3
• 极化性: 38.709087 Å^3
• 极化表面积: 75.63 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: 0.72
• LOG S: -2.68
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6