1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 424384
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: [C@@]12(C(=O)N3CCN(Cc4ncccc4C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H29N5O/c1-15-4-3-5-21-17(15)12-23-6-8-24(9-7-23)18(25)19-13-20-10-16(19)11-22(2)14-19/h3-5,16,20H,6-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: PRARCENEBMVIQM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: (3aR*,6aR*)-2-methyl-3a-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.389246
• LogD (pH = 7.4): -3.897525
• Log P: -0.3467883
• 摩尔折射率: 99.0034 cm^3
• 极化性: 38.73449 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.1
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3