7-(cyclopropylmethyl)-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 684220
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(N1CC2(CN(CC3CC3)CCC2)CC1)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C25H37N3O/c1-26-15-12-25(13-16-26,22-6-3-2-4-7-22)23(29)28-17-11-24(20-28)10-5-14-27(19-24)18-21-8-9-21/h2-4,6-7,21H,5,8-20H2,1H3
• InChIKey: YUVSDJJAHNXZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5171235
• LogD (pH = 7.4): -0.59748954
• Log P: 2.9218674
• 摩尔折射率: 119.3052 cm^3
• 极化性: 46.684612 Å^3
• 极化表面积: 26.79 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: 4.41
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4