(1S,2R,3R,4R)-N2-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-N3-cyclopropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

• ChemBase编号: 458800
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)([C@H]1[C@H](C(=O)NC2CC2)[C@H]2C=C[C@@H]1C2)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC1CC1)C2
• InChI: InChI=1S/C20H30N4O2/c1-23-6-7-24-10-15(9-16(24)11-23)22-20(26)18-13-3-2-12(8-13)17(18)19(25)21-14-4-5-14/h2-3,12-18H,4-11H2,1H3,(H,21,25)(H,22,26)/t12-,13+,15-,16-,17+,18+/m0/s1
• InChIKey: QRNRAPAUWADTTM-AKKRCFLFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,4R)-N2-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-N3-cyclopropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
• IUPAC传统名: (1S,2R,3R,4R)-N2-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-N3-cyclopropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
• 别名: (1R,2R,3R,4S)-N-cyclopropyl-N'-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.297347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4373271
• LogD (pH = 7.4): -1.7304049
• Log P: -0.41051254
• 摩尔折射率: 100.8514 cm^3
• 极化性: 39.155506 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.12
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4