2-(cyclopropylmethyl)-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376572
• 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)CCN(C(=O)CN(Cc1ccncc1)C)CC2)CC1CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cc1ccncc1
• InChI: InChI=1S/C22H32N4O2/c1-24(14-19-5-10-23-11-6-19)16-21(28)25-12-8-22(9-13-25)7-4-20(27)26(17-22)15-18-2-3-18/h5-6,10-11,18H,2-4,7-9,12-17H2,1H3
• InChIKey: NNIRSZFNSVXPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[N-methyl-N-(pyridin-4-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): -0.891027
• LogD (pH = 7.4): 0.37151843
• Log P: 0.4804836
• 摩尔折射率: 109.2481 cm^3
• 极化性: 42.490715 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: 1.4
• LOG S: -1.9
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6