8-[(2-aminopyridin-3-yl)methyl]-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 689268
• 分子式: C22H36N6O2
• 平均质量: 416.56024
• 单一同位素质量: 416.28997442
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(nccc1)N)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)Cc1cccnc1N)C
• InChI: InChI=1S/C22H36N6O2/c1-25(2)19-6-12-26(16-19)10-4-11-28-17-22(30-21(28)29)7-13-27(14-8-22)15-18-5-3-9-24-20(18)23/h3,5,9,19H,4,6-8,10-17H2,1-2H3,(H2,23,24)
• InChIKey: VCIVRBLCYYQWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-aminopyridin-3-yl)methyl]-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.846187
• LogD (pH = 7.4): -2.6553507
• Log P: 0.13318776
• 摩尔折射率: 120.1944 cm^3
• 极化性: 46.169464 Å^3
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.8
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 7