8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 353148
• 分子式: C23H27ClN4O4
• 平均质量: 458.93788
• 单一同位素质量: 458.17208304
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)Cl)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)Cl)O)Cc1cccnc1
• InChI: InChI=1S/C23H27ClN4O4/c1-32-12-11-28-22(31)27(16-18-3-2-8-25-14-18)21(30)23(28)6-9-26(10-7-23)15-17-4-5-20(29)19(24)13-17/h2-5,8,13-14,29H,6-7,9-12,15-16H2,1H3
• InChIKey: NTRHSRWEQANMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-chloro-4-hydroxybenzyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.1871395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59104085
• LogD (pH = 7.4): 1.0904356
• Log P: 1.1955501
• 摩尔折射率: 121.2279 cm^3
• 极化性: 46.832767 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.58
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 6