3-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 325409
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(COc1c(C)cccc1)O)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C20H29N3O4/c1-15-6-3-4-7-17(15)27-14-16(24)18(25)23-12-8-20(9-13-23)19(26)21-10-5-11-22(20)2/h3-4,6-7,16,24H,5,8-14H2,1-2H3,(H,21,26)
• InChIKey: COQWDXXTJOFLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

Provided by Chembridge

• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 102.491 cm^3
• 极化性: 39.83828 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.369864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2268763
• LogD (pH = 7.4): -0.50675285
• Log P: 0.0073478734