2-[(4-chlorophenyl)amino]-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 838405
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)C(Nc2ccc(Cl)cc2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(C)CCN2C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C20H31ClN4O/c1-4-18(22-17-7-5-16(21)6-8-17)19(26)25-11-9-20(10-12-25)15-23(2)13-14-24(20)3/h5-8,18,22H,4,9-15H2,1-3H3
• InChIKey: GCLUXEZYPBIEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)amino]-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 2-[(4-chlorophenyl)amino]-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: (4-chlorophenyl){1-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]propyl}amine

理论计算性质

JChem

• Acid pKa: 15.961528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1399618
• LogD (pH = 7.4): 0.4632077
• Log P: 2.0574424
• 摩尔折射率: 109.1655 cm^3
• 极化性: 41.904587 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4