methyl N-{1-oxo-1-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}carbamate

• ChemBase编号: 415934
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(NC(=O)OC)C)CC2)Cc1ccncc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C20H28N4O4/c1-15(22-19(27)28-2)18(26)23-11-7-20(8-12-23)6-3-17(25)24(14-20)13-16-4-9-21-10-5-16/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,22,27)
• InChIKey: GLDPSWPAWLXALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{1-oxo-1-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}carbamate
• IUPAC传统名: methyl N-{1-oxo-1-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}carbamate
• 别名: methyl {1-methyl-2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.514664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2184239
• LogD (pH = 7.4): -0.110439934
• Log P: -0.10882003
• 摩尔折射率: 102.7981 cm^3
• 极化性: 39.963955 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.25
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5