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

• ChemBase编号: 786281
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C12C(C(=O)N3C(c4ccccc4)CCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N1CCCC1c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c29-23(28-13-5-9-19(28)18-7-2-1-3-8-18)21-20-10-11-25(31-20)16-27(24(30)22(21)25)15-17-6-4-12-26-14-17/h1-4,6-8,10-12,14,19-22H,5,9,13,15-16H2/t19?,20-,21?,22?,25-/m0/s1
• InChIKey: REHVRXLSGXYQAP-CNQYGJMISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340464
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4205043
• LogD (pH = 7.4): 1.4917673
• Log P: 1.4927769
• 摩尔折射率: 115.8466 cm^3
• 极化性: 44.754707 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: 2.19
• LOG S: -1.66
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4