(3aR,6aR)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 721140
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@@]12(CN(c3ncccn3)C[C@H]1CNC2)C(=O)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)c1ncccn1
• InChI: InChI=1S/C18H27N5O2/c24-13-17(4-1-2-5-17)10-22-15(25)18-11-19-8-14(18)9-23(12-18)16-20-6-3-7-21-16/h3,6-7,14,19,24H,1-2,4-5,8-13H2,(H,22,25)/t14-,18-/m1/s1
• InChIKey: FJUFBEFIAPMPQG-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873358
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3404615
• LogD (pH = 7.4): -2.9028056
• Log P: -0.10593773
• 摩尔折射率: 95.5075 cm^3
• 极化性: 36.64932 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5