N-methyl-3-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanamide

• ChemBase编号: 695327
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)NC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CNC(=O)CCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H29N5O2/c1-15-10-22-16(11-21-15)12-24-14-19(7-4-18(24)26)6-3-8-23(13-19)9-5-17(25)20-2/h10-11H,3-9,12-14H2,1-2H3,(H,20,25)
• InChIKey: KIYOJGYZJMMVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanamide
• IUPAC传统名: N-methyl-3-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanamide
• 别名: N-methyl-3-{8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.924967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.422149
• LogD (pH = 7.4): -2.9288886
• Log P: -1.13568
• 摩尔折射率: 98.8672 cm^3
• 极化性: 38.57965 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.53
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5