(2R,3S)-N2-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-N3-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide

• ChemBase编号: 607953
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)([C@H]1[C@H](C2CC1CC2)C(=O)NCC=C)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: C=CCNC(=O)[C@H]1C2CCC([C@H]1C(=O)N[C@@H]1CN3[C@@H](C1)CN(CC3)C)C2
• InChI: InChI=1S/C20H32N4O2/c1-3-6-21-19(25)17-13-4-5-14(9-13)18(17)20(26)22-15-10-16-12-23(2)7-8-24(16)11-15/h3,13-18H,1,4-12H2,2H3,(H,21,25)(H,22,26)/t13?,14?,15-,16-,17-,18+/m0/s1
• InChIKey: XGZZTAAEYKETOF-ZTOKUXEPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-N2-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-N3-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
• IUPAC传统名: (2R,3S)-N2-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-N3-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
• 别名: (2S,3R)-N-allyl-N'-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]bicyclo[2.2.1]heptane-2,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.377876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8097205
• LogD (pH = 7.4): -1.102798
• Log P: 0.2170944
• 摩尔折射率: 101.6863 cm^3
• 极化性: 39.88103 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.64
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5