(3ar,6ar)-N-[(3-hydroxyphenyl)methyl]-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 598441
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: [C@@]12(C(=O)N(Cc3cc(O)ccc3)C)[C@H](CNC2)CNC1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)[C@]12CNC[C@@H]2CNC1)C
• InChI: InChI=1S/C15H21N3O2/c1-18(8-11-3-2-4-13(19)5-11)14(20)15-9-16-6-12(15)7-17-10-15/h2-5,12,16-17,19H,6-10H2,1H3/t12-,15-
• InChIKey: SIVXKOMTPRDWEN-NNUKFRKNSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[(3-hydroxyphenyl)methyl]-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[(3-hydroxyphenyl)methyl]-N-methyl-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-(3-hydroxybenzyl)-N-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455474
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.3158402
• LogD (pH = 7.4): -4.243328
• Log P: -1.4281012
• 摩尔折射率: 77.2774 cm^3
• 极化性: 30.306427 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -1.84
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3