2-methylpropyl 9-[(3-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 684682
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC2(CC1)CCN(Cc1cc(C#N)ccc1)CC2)OCC(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CCN(CC2)C(=O)OCC(C)C
• InChI: InChI=1S/C22H31N3O2/c1-18(2)17-27-21(26)25-12-8-22(9-13-25)6-10-24(11-7-22)16-20-5-3-4-19(14-20)15-23/h3-5,14,18H,6-13,16-17H2,1-2H3
• InChIKey: HOUDNUVUXQHCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 9-[(3-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: 2-methylpropyl 9-[(3-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• 别名: isobutyl 9-(3-cyanobenzyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5822596
• LogD (pH = 7.4): 2.3117118
• Log P: 3.5417635
• 摩尔折射率: 107.6519 cm^3
• 极化性: 41.748207 Å^3
• 极化表面积: 56.57 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: 3.12
• LOG S: -3.82
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5