3-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 580619
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C21H31N3O/c1-22(2)19-6-3-5-18(13-19)20(25)24-12-10-21(16-24)9-4-11-23(15-21)14-17-7-8-17/h3,5-6,13,17H,4,7-12,14-16H2,1-2H3
• InChIKey: BLYOATARNXFDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylaniline
• 别名: (3-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.700767
• LogD (pH = 7.4): 0.5364674
• Log P: 2.7076416
• 摩尔折射率: 104.082 cm^3
• 极化性: 39.42635 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3