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

• ChemBase编号: 589572
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(Cc1cnccc1)C)CCC2)CC1CC1
• Canonical SMILES: CN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N4O2/c1-24(13-19-4-2-10-23-12-19)15-21(28)25-11-3-8-22(16-25)9-7-20(27)26(17-22)14-18-5-6-18/h2,4,10,12,18H,3,5-9,11,13-17H2,1H3
• InChIKey: ANWCGYXCMKLMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[N-methyl-N-(pyridin-3-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): -0.6211088
• LogD (pH = 7.4): 0.551386
• Log P: 0.63639104
• 摩尔折射率: 109.0941 cm^3
• 极化性: 42.490967 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.01
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6