2-cyclopropyl-9-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 516397
• 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)CN(Cc1cnccc1)C)CC2)C1CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O2/c1-23(14-17-3-2-10-22-13-17)15-20(27)24-11-8-21(9-12-24)7-6-19(26)25(16-21)18-4-5-18/h2-3,10,13,18H,4-9,11-12,14-16H2,1H3
• InChIKey: NRNYFALFMNMEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-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): -1.0920422
• LogD (pH = 7.4): 0.08046325
• Log P: 0.16547087
• 摩尔折射率: 104.5173 cm^3
• 极化性: 40.650692 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: 0.87
• LOG S: -1.34
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5