9-methyl-3-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 835200
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CCC2(CC1)CCN(C(=O)CC2)C
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCC(=O)N(CC2)C)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-22(15-17-5-3-4-11-21-17)16-19(26)24-13-9-20(10-14-24)7-6-18(25)23(2)12-8-20/h3-5,11H,6-10,12-16H2,1-2H3
• InChIKey: CLKOAYBUEORQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-{[methyl(pyridin-2-ylmethyl)amino]acetyl}-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47844627
• LogD (pH = 7.4): 0.056363605
• Log P: 0.07003942
• 摩尔折射率: 101.5389 cm^3
• 极化性: 39.53759 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.14
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4