3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 862379
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(CCC(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C23H33N3O2/c1-18-3-5-19(6-4-18)15-24-21(27)9-13-25-14-11-23(17-25)10-2-12-26(22(23)28)16-20-7-8-20/h3-6,20H,2,7-17H2,1H3,(H,24,27)
• InChIKey: UKGXUYSEZIHURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.729552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1648482
• LogD (pH = 7.4): -0.23135388
• Log P: 2.2922797
• 摩尔折射率: 111.6997 cm^3
• 极化性: 43.31216 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7