(2S)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-phenylbutan-1-one

• ChemBase编号: 693077
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)[C@H](c2ccccc2)CC)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CC[C@H](C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-4-19(18-9-6-5-7-10-18)20(25)24-14-8-13-23(3)21(17-24)11-15-22(2)16-12-21/h5-7,9-10,19H,4,8,11-17H2,1-3H3/t19-/m0/s1
• InChIKey: XMLKCOIBMZIBRK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-phenylbutan-1-one
• IUPAC传统名: (2S)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-phenylbutan-1-one
• 别名: 3,7-dimethyl-11-[(2S)-2-phenylbutanoyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5238814
• LogD (pH = 7.4): 0.13251823
• Log P: 2.0966127
• 摩尔折射率: 104.4129 cm^3
• 极化性: 40.77599 Å^3
• 极化表面积: 26.79 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: 3.55
• LOG S: -4.74
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3