2-[(3-chlorophenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 536391
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H24ClN3O/c22-19-6-1-4-17(12-19)14-24-11-8-21(16-24)7-3-10-25(20(21)26)15-18-5-2-9-23-13-18/h1-2,4-6,9,12-13H,3,7-8,10-11,14-16H2
• InChIKey: OEVVIZCRPCOEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-chlorobenzyl)-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23088154
• LogD (pH = 7.4): 1.4740231
• Log P: 2.977397
• 摩尔折射率: 104.4741 cm^3
• 极化性: 40.571033 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4