2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 520369
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccc(cc1)C(=O)N1CCCC1)CCNCC2
• InChI: InChI=1S/C22H32N4O2/c1-25-16-22(8-10-23-11-9-22)14-19(25)20(27)24-15-17-4-6-18(7-5-17)21(28)26-12-2-3-13-26/h4-7,19,23H,2-3,8-16H2,1H3,(H,24,27)
• InChIKey: QSEOYUOADNKBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.32741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.172208
• LogD (pH = 7.4): -2.9229262
• Log P: 0.73393244
• 摩尔折射率: 111.2032 cm^3
• 极化性: 42.85371 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.91
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4