7-[(3-methylphenyl)methyl]-2-(1-propylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 732038
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H37N3O/c1-3-12-25-14-8-22(9-15-25)27-16-11-24(19-27)10-5-13-26(23(24)28)18-21-7-4-6-20(2)17-21/h4,6-7,17,22H,3,5,8-16,18-19H2,1-2H3
• InChIKey: PRWRBJCHKZZZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(1-propylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(1-propylpiperidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(1-propyl-4-piperidinyl)-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): -2.3799086
• LogD (pH = 7.4): -0.2988175
• Log P: 3.2861094
• 摩尔折射率: 116.9785 cm^3
• 极化性: 45.496 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3