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

• ChemBase编号: 606123
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1cc(ncc1)C)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1nccc(c1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C25H27N3O3/c1-15-5-6-19(11-16(15)2)28-14-25-9-7-20(31-25)21(22(25)24(28)30)23(29)27(4)13-18-8-10-26-17(3)12-18/h5-12,20-22H,13-14H2,1-4H3/t20-,21?,22?,25-/m0/s1
• InChIKey: MZWVGZIJXAHJIX-JDEYNBIPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108231
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7177923
• LogD (pH = 7.4): 2.1102128
• Log P: 2.1189106
• 摩尔折射率: 118.4743 cm^3
• 极化性: 45.241558 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.14
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4