(3aR,6aR)-2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 821858
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C17H27N5O/c1-13-4-5-15(21-8-13)19-6-3-7-20-16(23)17-11-18-9-14(17)10-22(2)12-17/h4-5,8,14,18H,3,6-7,9-12H2,1-2H3,(H,19,21)(H,20,23)/t14-,17-/m1/s1
• InChIKey: WFACHDKFUPCKRV-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.720626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.1443186
• LogD (pH = 7.4): -4.041871
• Log P: -0.29461268
• 摩尔折射率: 93.4279 cm^3
• 极化性: 35.394836 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.34
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6