1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(prop-2-en-1-ylsulfanyl)ethan-1-one

• ChemBase编号: 605363
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CSCC=C
• Canonical SMILES: C=CCSCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O2S/c1-3-12-26-14-19(24)23-13-18(15-4-6-17(25-2)7-5-15)21-20(23)16-8-10-22(21)11-9-16/h3-7,16,18,20-21H,1,8-14H2,2H3/t18-,20+,21+/m0/s1
• InChIKey: UQALMTYAHCCLDQ-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(prop-2-en-1-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(prop-2-en-1-ylsulfanyl)ethanone
• 别名: (3R*,3aR*,7aR*)-1-[(allylthio)acetyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.020742696
• LogD (pH = 7.4): 1.7782798
• Log P: 2.4374175
• 摩尔折射率: 107.4629 cm^3
• 极化性: 42.00063 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6