2-(dimethylamino)-N-{3-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 363880
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)ccc1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1)NC(=O)NC1COC2(C1)CCCCC2)C
• InChI: InChI=1S/C20H30N4O3/c1-24(2)13-18(25)21-15-7-6-8-16(11-15)22-19(26)23-17-12-20(27-14-17)9-4-3-5-10-20/h6-8,11,17H,3-5,9-10,12-14H2,1-2H3,(H,21,25)(H2,22,23,26)
• InChIKey: XWMWNZNXDXFBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{3-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{3-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]phenyl}acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-(3-{[(1-oxaspiro[4.5]dec-3-ylamino)carbonyl]amino}phenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.950344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20166594
• LogD (pH = 7.4): 1.6610961
• Log P: 1.8545612
• 摩尔折射率: 107.3003 cm^3
• 极化性: 40.408924 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5