9-(6-methylpyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 684330
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nc(ccc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cccc(n2)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-16-4-3-5-18(22-16)20(27)24-12-9-21(10-13-24)8-6-19(26)25(15-21)17-7-11-23(2)14-17/h3-5,17H,6-15H2,1-2H3
• InChIKey: SNYSYLFBZHCGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methylpyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-methylpyridin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2138455
• LogD (pH = 7.4): -0.43962473
• Log P: 0.42217603
• 摩尔折射率: 104.7402 cm^3
• 极化性: 40.3691 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2