2-(1-methylpiperidin-4-yl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 792032
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C12(C(=O)N(CCCc3ccccc3)CCC2)CN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC2(C1)CCCN(C2=O)CCCc1ccccc1
• InChI: InChI=1S/C23H35N3O/c1-24-16-10-21(11-17-24)26-18-13-23(19-26)12-6-15-25(22(23)27)14-5-9-20-7-3-2-4-8-20/h2-4,7-8,21H,5-6,9-19H2,1H3
• InChIKey: HDABRGQMUBWNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-4-yl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-methylpiperidin-4-yl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1-methyl-4-piperidinyl)-7-(3-phenylpropyl)-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): -2.521677
• LogD (pH = 7.4): -0.7015995
• Log P: 2.6265876
• 摩尔折射率: 112.0207 cm^3
• 极化性: 43.732307 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: 2.54
• LOG S: -2.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5