1-methyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 366518
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C21H37N3O/c1-17-6-5-9-20(2,3)18(17)8-13-24-15-14-23(4)21(16-24)10-7-19(25)22-12-11-21/h5-16H2,1-4H3,(H,22,25)
• InChIKey: SQVRVMPYGJXDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.475036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2082802
• LogD (pH = 7.4): -0.07547343
• Log P: 2.2353966
• 摩尔折射率: 105.331 cm^3
• 极化性: 41.255207 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.24
• LOG S: -4.5
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3