methyl N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}carbamate

• ChemBase编号: 350320
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)OC)CCC2)Cc1cnccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O4/c1-27-18(26)21-11-17(25)22-9-3-6-19(13-22)7-5-16(24)23(14-19)12-15-4-2-8-20-10-15/h2,4,8,10H,3,5-7,9,11-14H2,1H3,(H,21,26)
• InChIKey: IUBWYVIIBWIBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}carbamate
• IUPAC传统名: methyl N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}carbamate
• 别名: methyl {2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}carbamate (non-preferred name)

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.96
• 极化表面积: 91.84 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.427586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5939512
• LogD (pH = 7.4): -0.52268684
• Log P: -0.5216768
• 摩尔折射率: 98.1502 cm^3
• 极化性: 38.131958 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5