1-benzyl-8-(1-hydroxypropan-2-yl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 448961
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)Cc1ccccc1)CCOC
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)CCOC)C
• InChI: InChI=1S/C20H29N3O4/c1-16(15-24)21-10-8-20(9-11-21)18(25)22(12-13-27-2)19(26)23(20)14-17-6-4-3-5-7-17/h3-7,16,24H,8-15H2,1-2H3
• InChIKey: VOYPIQOHWGFMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1-hydroxypropan-2-yl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1-hydroxypropan-2-yl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2-hydroxy-1-methylethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4106555
• LogD (pH = 7.4): -0.724429
• Log P: 0.65605557
• 摩尔折射率: 102.6976 cm^3
• 极化性: 39.924984 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.99
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6