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

• ChemBase编号: 760519
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2c(C)cccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-5-3-4-6-19(17)21(27)25-14-13-23(2)22(16-25)10-9-20(26)24(12-11-22)15-18-7-8-18/h3-6,18H,7-16H2,1-2H3
• InChIKey: VKSVRLGWLQTEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylbenzoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylbenzoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylbenzoyl)-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): -0.18876159
• LogD (pH = 7.4): 1.496201
• Log P: 1.9283938
• 摩尔折射率: 107.5739 cm^3
• 极化性: 41.25513 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.66
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3