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

• ChemBase编号: 697639
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(C(C)C)C)CC2)Cc1ccncc1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-17(2)23(3)15-20(27)24-12-8-21(9-13-24)7-4-19(26)25(16-21)14-18-5-10-22-11-6-18/h5-6,10-11,17H,4,7-9,12-16H2,1-3H3
• InChIKey: QTLCYCBHQPVRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[methyl(propan-2-yl)amino]acetyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[isopropyl(methyl)amino]acetyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N-isopropyl-N-methylglycyl)-2-(pyridin-4-ylmethyl)-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): -2.154808
• LogD (pH = 7.4): -0.27762595
• Log P: 0.4732893
• 摩尔折射率: 106.4735 cm^3
• 极化性: 41.37699 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: 0.95
• LOG S: -1.43
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5