4-(3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 542448
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H35N3O2/c1-21(2,27)9-8-18-6-5-7-19(16-18)20(26)25-12-10-22(11-13-25)17-23(3)14-15-24(22)4/h5-7,16,27H,8-15,17H2,1-4H3
• InChIKey: RWLYGORXKKTLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-{3-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4611874
• LogD (pH = 7.4): 0.14536315
• Log P: 1.7319645
• 摩尔折射率: 111.5495 cm^3
• 极化性: 42.922863 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4