methyl 2-{[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]amino}acetate

• ChemBase编号: 583248
• 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)NCC(=O)OC)CCC2)Cc1ncccc1
• Canonical SMILES: COC(=O)CNC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O4/c1-27-17(25)11-21-18(26)22-10-4-7-19(13-22)8-6-16(24)23(14-19)12-15-5-2-3-9-20-15/h2-3,5,9H,4,6-8,10-14H2,1H3,(H,21,26)
• InChIKey: MEUVYSOBGYBKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]amino}acetate
• IUPAC传统名: methyl 2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonylamino]acetate
• 别名: methyl N-{[9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}glycinate

理论计算性质

JChem

• 极化性: 38.132774 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
• Acid pKa: 14.503879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4578914
• LogD (pH = 7.4): -0.4404325
• Log P: -0.44020492
• 摩尔折射率: 97.628 cm^3

Provided by Chembridge

• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.95