2-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 483818
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CN(Cc2ncccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-16(2)24-11-6-8-20(19(24)26)9-12-23(15-20)18(25)14-22(3)13-17-7-4-5-10-21-17/h4-5,7,10,16H,6,8-9,11-15H2,1-3H3
• InChIKey: NWPRPRBDCSHUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07365702
• LogD (pH = 7.4): 0.6084518
• Log P: 0.6221269
• 摩尔折射率: 101.4021 cm^3
• 极化性: 39.53759 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: 1.25
• LOG S: -1.58
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5