methyl 1-ethyl-3-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylate

• ChemBase编号: 652090
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)OC)CN1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: COC(=O)c1ncc2c(c1)c(CN1CCC3(CC1)CC(=O)N(C3)C)cn2CC
• InChI: InChI=1S/C21H28N4O3/c1-4-25-13-15(16-9-17(20(27)28-3)22-11-18(16)25)12-24-7-5-21(6-8-24)10-19(26)23(2)14-21/h9,11,13H,4-8,10,12,14H2,1-3H3
• InChIKey: PZSITLJEHFCJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-3-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
• IUPAC传统名: methyl 1-ethyl-3-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)pyrrolo[2,3-c]pyridine-5-carboxylate
• 别名: methyl 1-ethyl-3-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1630058
• LogD (pH = 7.4): -0.5415926
• Log P: 1.0055181
• 摩尔折射率: 107.39 cm^3
• 极化性: 42.36935 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.74
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5