1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(3-methoxyphenoxy)propan-1-one

• ChemBase编号: 597291
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)C(Oc2cc(OC)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C20H31N3O3/c1-16(26-18-7-5-6-17(14-18)25-4)19(24)23-10-8-20(9-11-23)15-21(2)12-13-22(20)3/h5-7,14,16H,8-13,15H2,1-4H3
• InChIKey: IACPKWDCNNTIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(3-methoxyphenoxy)propan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(3-methoxyphenoxy)propan-1-one
• 别名: 9-[2-(3-methoxyphenoxy)propanoyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 17.291403
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0545206
• LogD (pH = 7.4): -0.45147824
• Log P: 1.1427548
• 摩尔折射率: 102.5693 cm^3
• 极化性: 40.266384 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.9
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4