(3aR,6aR)-N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 566695
• 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)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H27N5O/c1-21-10-14-9-18-11-17(14,12-21)16(23)19-6-2-8-22-15(5-7-20-22)13-3-4-13/h5,7,13-14,18H,2-4,6,8-12H2,1H3,(H,19,23)/t14-,17-/m1/s1
• InChIKey: UKKLFBOSRYBENX-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.641329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.237127
• LogD (pH = 7.4): -4.2066565
• Log P: -0.60640657
• 摩尔折射率: 101.2828 cm^3
• 极化性: 34.915283 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.57
• LOG S: -2.0
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6