2-cyclopropyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 477863
• 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(Cc1ccncc1)C)CCC2)C1CC1
• Canonical SMILES: CN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O2/c1-23(13-17-6-10-22-11-7-17)14-20(27)24-12-2-8-21(15-24)9-5-19(26)25(16-21)18-3-4-18/h6-7,10-11,18H,2-5,8-9,12-16H2,1H3
• InChIKey: MMKGUPQRGWHPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[N-methyl-N-(pyridin-4-ylmethyl)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): -1.0501184
• LogD (pH = 7.4): 0.21241634
• Log P: 0.32137832
• 摩尔折射率: 104.3633 cm^3
• 极化性: 40.65044 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