1-methyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 470930
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)c2[nH]cc(c2)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-9-13(18-10-12)15(22)20-8-7-19(2)16(11-20)4-3-14(21)17-6-5-16/h9-10,18H,3-8,11H2,1-2H3,(H,17,21)
• InChIKey: CRAAXGLEHDNLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.285025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4009557
• LogD (pH = 7.4): -0.65957975
• Log P: -0.07597427
• 摩尔折射率: 85.3715 cm^3
• 极化性: 32.346565 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.26
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1