1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one

• ChemBase编号: 755209
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CCc1[nH]c(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc([nH]1)CCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C20H24ClN3O/c1-23-11-10-15-12-24(13-19(15)23)20(25)9-7-17-6-8-18(22-17)14-2-4-16(21)5-3-14/h2-6,8,15,19,22H,7,9-13H2,1H3/t15-,19+/m0/s1
• InChIKey: VQZXJVFZZCQZAD-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one
• 别名: (3aS,6aS)-5-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 16.191332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30405462
• LogD (pH = 7.4): 1.4158578
• Log P: 2.6838584
• 摩尔折射率: 101.4615 cm^3
• 极化性: 40.53201 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4