7-methyl-3-[(3-phenoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 446158
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-14-6-13-24-22(27)23(25)11-15-26(16-12-23)18-19-7-5-10-21(17-19)28-20-8-3-2-4-9-20/h2-5,7-10,17H,6,11-16,18H2,1H3,(H,24,27)
• InChIKey: ZKQQSIACBYXJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(3-phenoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[(3-phenoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-(3-phenoxybenzyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.125788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5355917
• LogD (pH = 7.4): 1.0143785
• Log P: 2.4530346
• 摩尔折射率: 112.0323 cm^3
• 极化性: 43.72689 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4