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

• ChemBase编号: 351635
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(CC)cccc2)C)CC1)CC1CC1
• Canonical SMILES: CCc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C23H35N3O/c1-3-20-6-4-5-7-21(20)17-25-15-14-24(2)23(18-25)11-10-22(27)26(13-12-23)16-19-8-9-19/h4-7,19H,3,8-18H2,1-2H3
• InChIKey: SMFIXANJRSBGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26600826
• LogD (pH = 7.4): 1.2464577
• Log P: 3.0163667
• 摩尔折射率: 111.8458 cm^3
• 极化性: 43.650276 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5