2-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 846697
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H31N5O2/c1-21-17-13-16(6-9-22-17)19(27)25-10-4-7-20(15-25)8-5-18(26)24(14-20)12-11-23(2)3/h6,9,13H,4-5,7-8,10-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: JFSMKKDANDBMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[2-(methylamino)isonicotinoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7638454
• LogD (pH = 7.4): -0.9207183
• Log P: 0.1798968
• 摩尔折射率: 108.3074 cm^3
• 极化性: 40.471424 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.35
• LOG S: -3.53
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5