2-methyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 534717
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)[nH]cc(c1)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C16H23N3O3/c1-11-7-12(17-9-11)14(20)19-5-3-16(4-6-19)8-13(15(21)22)18(2)10-16/h7,9,13,17H,3-6,8,10H2,1-2H3,(H,21,22)
• InChIKey: ZUPBBCNESWYKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.3252981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8643341
• LogD (pH = 7.4): -1.86516
• Log P: -1.8643411
• 摩尔折射率: 83.3728 cm^3
• 极化性: 31.668022 Å^3
• 极化表面积: 76.64 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: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -3.88
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2