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

• ChemBase编号: 583299
• 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(Cc1ncccc1)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1ccccn1)C
• InChI: InChI=1S/C25H27N3O3/c1-16(2)17-7-9-19(10-8-17)28-15-25-12-11-20(31-25)21(22(25)24(28)30)23(29)27(3)14-18-6-4-5-13-26-18/h4-13,16,20-22H,14-15H2,1-3H3/t20-,21?,22?,25-/m0/s1
• InChIKey: DRICDMUBZBUUMK-JDEYNBIPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2694793
• LogD (pH = 7.4): 2.28695
• Log P: 2.2871788
• 摩尔折射率: 117.469 cm^3
• 极化性: 45.393974 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.98
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5