8-methyl-3-(3-phenoxyazetidine-1-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 655844
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2N(CC3(C2)CCN(CC3)C)CCC)CC(C1)Oc1ccccc1
• Canonical SMILES: CCCN1CC2(CC1C(=O)N1CC(C1)Oc1ccccc1)CCN(CC2)C
• InChI: InChI=1S/C22H33N3O2/c1-3-11-24-17-22(9-12-23(2)13-10-22)14-20(24)21(26)25-15-19(16-25)27-18-7-5-4-6-8-18/h4-8,19-20H,3,9-17H2,1-2H3
• InChIKey: VKQICNCHNDPXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-(3-phenoxyazetidine-1-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-3-(3-phenoxyazetidine-1-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-3-[(3-phenoxy-1-azetidinyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.191389
• LogD (pH = 7.4): -1.5990679
• Log P: 2.3240156
• 摩尔折射率: 107.8952 cm^3
• 极化性: 42.549065 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5