(1R,5S,8S)-8-methoxy-3-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-3-azabicyclo[3.2.1]octane

• ChemBase编号: 554908
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N2O4S/c1-25-18-15-7-8-16(18)13-21(12-15)26(23,24)17-6-4-5-14(11-17)19(22)20-9-2-3-10-20/h4-6,11,15-16,18H,2-3,7-10,12-13H2,1H3/t15-,16+,18+
• InChIKey: DASHCRJVIHDTRL-VQFNDLOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-{[3-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1865258
• LogD (pH = 7.4): 1.186526
• Log P: 1.186526
• 摩尔折射率: 99.9282 cm^3
• 极化性: 39.07659 Å^3
• 极化表面积: 66.92 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: 1.18
• LOG S: -2.97
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3