9-(5-methylpyrazine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456444
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(nc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cnc(cn2)C)CCC1=O
• InChI: InChI=1S/C20H29N5O2/c1-15-11-22-17(12-21-15)19(27)24-9-6-20(7-10-24)5-3-18(26)25(14-20)16-4-8-23(2)13-16/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: ULRZCSKUUQSMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methylpyrazine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methylpyrazine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methylpyrazin-2-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4314315
• LogD (pH = 7.4): -1.6572961
• Log P: -0.7954964
• 摩尔折射率: 102.5833 cm^3
• 极化性: 39.492596 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -3.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2