N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 334461
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H28N4O/c1-12-5-6-13(2)18-17(12)14(3)19(22-18)20(25)21-15-9-16-11-23(4)7-8-24(16)10-15/h5-6,15-16,22H,7-11H2,1-4H3,(H,21,25)/t15-,16-/m0/s1
• InChIKey: UGLXJXBUUURAPY-HOTGVXAUSA-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]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.232793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5331419
• LogD (pH = 7.4): 1.1791878
• Log P: 2.4803226
• 摩尔折射率: 102.4267 cm^3
• 极化性: 40.013557 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2