methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 441017
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CC(=O)OC
• InChI: InChI=1S/C19H26N4O5/c1-27-12-11-23-18(26)22(14-16(24)28-2)17(25)19(23)5-9-21(10-6-19)13-15-3-7-20-8-4-15/h3-4,7-8H,5-6,9-14H2,1-2H3
• InChIKey: NMAAYBGIVBWIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-(2-methoxyethyl)-2,4-dioxo-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.372434
• LogD (pH = 7.4): -1.5974582
• Log P: -0.6642125
• 摩尔折射率: 100.6833 cm^3
• 极化性: 39.23623 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.05
• LOG S: -0.71
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6