N,N-dimethyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}propanamide

• ChemBase编号: 371053
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(C(=O)N(C)C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C(C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)C)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-15-11-22-17(12-21-15)13-25-14-20(6-5-18(25)26)7-9-24(10-8-20)16(2)19(27)23(3)4/h11-12,16H,5-10,13-14H2,1-4H3
• InChIKey: WRPWIYWCBQRXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}propanamide
• IUPAC传统名: N,N-dimethyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}propanamide
• 别名: N,N-dimethyl-2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.342143
• LogD (pH = 7.4): -1.5683529
• Log P: -0.7361598
• 摩尔折射率: 103.7124 cm^3
• 极化性: 40.417515 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4