2-(dimethylamino)-2-(4-methylphenyl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]ethan-1-one

• ChemBase编号: 549472
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [C@]123[C@@](CN(C(=O)C(c4ccc(cc4)C)N(C)C)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C21H32N4O/c1-16-6-8-17(9-7-16)18(22(2)3)19(26)25-14-20-10-23(4)11-21(20,15-25)13-24(5)12-20/h6-9,18H,10-15H2,1-5H3/t18?,20-,21+
• InChIKey: JMHIBGDAIRKBJV-VCSGRIEYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]ethanone
• 别名: 2-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undec-3-yl]-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.285535
• LogD (pH = 7.4): -1.0779889
• Log P: 0.9817205
• 摩尔折射率: 106.3976 cm^3
• 极化性: 41.483456 Å^3
• 极化表面积: 30.03 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: 2.23
• LOG S: -3.7
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3