1-methyl-4-[(3E)-4-methylhex-3-en-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 367889
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: C12(N(CCN(C1)CC/C=C(/CC)\C)C)CCC(=O)NCC2
• Canonical SMILES: CC/C(=C/CCN1CCN(C2(C1)CCNC(=O)CC2)C)/C
• InChI: InChI=1S/C17H31N3O/c1-4-15(2)6-5-11-20-13-12-19(3)17(14-20)8-7-16(21)18-10-9-17/h6H,4-5,7-14H2,1-3H3,(H,18,21)/b15-6+
• InChIKey: PIDXYYASSVBDIH-GIDUJCDVSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3E)-4-methylhex-3-en-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(3E)-4-methylhex-3-en-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(3E)-4-methylhex-3-en-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.766512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9672831
• LogD (pH = 7.4): -0.65519756
• Log P: 1.4241263
• 摩尔折射率: 89.2265 cm^3
• 极化性: 34.6112 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4