9-{2-[(3-methoxyphenyl)amino]butanoyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 580209
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C(Nc1cc(OC)ccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)N(C)CCNC2=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C20H30N4O3/c1-4-17(22-15-6-5-7-16(14-15)27-3)18(25)24-11-8-20(9-12-24)19(26)21-10-13-23(20)2/h5-7,14,17,22H,4,8-13H2,1-3H3,(H,21,26)
• InChIKey: LIYOSWUOTDYLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(3-methoxyphenyl)amino]butanoyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{2-[(3-methoxyphenyl)amino]butanoyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{2-[(3-methoxyphenyl)amino]butanoyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.170107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79809797
• LogD (pH = 7.4): 0.38790444
• Log P: 0.47617725
• 摩尔折射率: 105.7585 cm^3
• 极化性: 40.423008 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.35
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5