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

• ChemBase编号: 367549
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(NC(=O)OC)C)CC2)CCc1ncccc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C21H30N4O4/c1-16(23-20(28)29-2)19(27)24-13-9-21(10-14-24)8-6-18(26)25(15-21)12-7-17-5-3-4-11-22-17/h3-5,11,16H,6-10,12-15H2,1-2H3,(H,23,28)
• InChIKey: XLSJMDJZQMGLSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1656916
• LogD (pH = 7.4): 0.20907986
• Log P: 0.2096646
• 摩尔折射率: 106.9753 cm^3
• 极化性: 41.7999 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.51
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6