9-(cyclopropylmethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 314425
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCOc2ccccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCOc1ccccc1)CCN2C
• InChI: InChI=1S/C22H33N3O2/c1-23-13-14-24(15-16-27-20-5-3-2-4-6-20)18-22(23)10-9-21(26)25(12-11-22)17-19-7-8-19/h2-6,19H,7-18H2,1H3
• InChIKey: PYUSRFYMFWRHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-phenoxyethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1520723
• LogD (pH = 7.4): 0.50173205
• Log P: 1.9779533
• 摩尔折射率: 108.1432 cm^3
• 极化性: 42.549305 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6