N,N-dimethyl-3-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]aniline

• ChemBase编号: 565358
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-26(2)23-11-6-10-22(18-23)24(29)28-17-14-25(20-28)13-7-15-27(19-25)16-12-21-8-4-3-5-9-21/h3-6,8-11,18H,7,12-17,19-20H2,1-2H3
• InChIKey: YMFHLPHLNUQMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6368992
• LogD (pH = 7.4): 2.1217864
• Log P: 3.9401987
• 摩尔折射率: 121.5076 cm^3
• 极化性: 46.010506 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: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.39
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4