N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxamide

• ChemBase编号: 471183
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1C(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)C2C(c3c1cccc3)C=CC2
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)C1Nc2ccccc2C2C1CC=C2
• InChI: InChI=1S/C21H28N4O/c1-24-9-10-25-12-14(11-15(25)13-24)22-21(26)20-18-7-4-6-16(18)17-5-2-3-8-19(17)23-20/h2-6,8,14-16,18,20,23H,7,9-13H2,1H3,(H,22,26)/t14-,15-,16?,18?,20?/m0/s1
• InChIKey: UJUYKSWURYAYCF-BEDJPBPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.41
• 极化表面积: 47.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.067004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.831029
• LogD (pH = 7.4): -0.11839381
• Log P: 1.1818002
• 摩尔折射率: 105.9528 cm^3
• 极化性: 40.199635 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2