1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)-2-methylpropan-1-one

• ChemBase编号: 681031
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)C(C)C)CC2(OCCN(C2)Cc2cnc(N(C)C)cc2)COCC1
• Canonical SMILES: O=C(N1CCOCC2(C1)OCCN(C2)Cc1ccc(nc1)N(C)C)C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-16(2)19(25)24-8-9-26-15-20(14-24)13-23(7-10-27-20)12-17-5-6-18(21-11-17)22(3)4/h5-6,11,16H,7-10,12-15H2,1-4H3
• InChIKey: XELZZXMUZVGSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)-2-methylpropan-1-one
• 别名: 5-[(11-isobutyryl-1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)methyl]-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3603031
• LogD (pH = 7.4): 1.3814832
• Log P: 1.4350674
• 摩尔折射率: 106.3864 cm^3
• 极化性: 40.860294 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.15
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4