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

• ChemBase编号: 669769
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(=O)CCC2(N(CCN(C2)C2CCOCC2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)C1CCOCC1
• InChI: InChI=1S/C19H33N3O2/c1-20-10-11-22(17-5-12-24-13-6-17)15-19(20)7-4-18(23)21(9-8-19)14-16-2-3-16/h16-17H,2-15H2,1H3
• InChIKey: BLAMYPINHNODMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(tetrahydro-2H-pyran-4-yl)-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): -3.0872455
• LogD (pH = 7.4): -1.761032
• Log P: 0.29508975
• 摩尔折射率: 96.0665 cm^3
• 极化性: 37.76208 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.78
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3