2-cyclopropyl-8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 634251
• 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)CN(C(=O)CN(Cc1ncccc1)C)CCC2)C1CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H30N4O2/c1-23(13-17-5-2-3-11-22-17)14-20(27)24-12-4-9-21(15-24)10-8-19(26)25(16-21)18-6-7-18/h2-3,5,11,18H,4,6-10,12-16H2,1H3
• InChIKey: GTVDVVJDZZNNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[N-methyl-N-(2-pyridinylmethyl)glycyl]-2,8-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): -0.14562544
• LogD (pH = 7.4): 0.38917482
• Log P: 0.4028502
• 摩尔折射率: 103.8411 cm^3
• 极化性: 40.651527 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.0
• LOG S: -1.46
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5