4-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 558516
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c12c(N3CCC(N4C[C@H]5[C@@H](C4)NCC5)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncnc2N1CCC(CC1)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C18H25N5S/c1-12-8-15-17(20-11-21-18(15)24-12)22-6-3-14(4-7-22)23-9-13-2-5-19-16(13)10-23/h8,11,13-14,16,19H,2-7,9-10H2,1H3/t13-,16+/m0/s1
• InChIKey: PXRITKKCVUMJIH-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]piperidin-1-yl}-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.341666
• LogD (pH = 7.4): -1.4231659
• Log P: 2.2579799
• 摩尔折射率: 99.2403 cm^3
• 极化性: 38.073734 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.44
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2