2-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 585701
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(N2CCC(N3C[C@H]4[C@@H](C3)NCCC4)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H29N5/c1-13-10-14(2)21-18(20-13)22-8-5-16(6-9-22)23-11-15-4-3-7-19-17(15)12-23/h10,15-17,19H,3-9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QODMRSASIGMTNF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• 别名: (4aS*,7aS*)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.267317
• LogD (pH = 7.4): -2.0523617
• Log P: 1.1602696
• 摩尔折射率: 94.3078 cm^3
• 极化性: 36.172985 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: 2.89
• LOG S: -2.96
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2