(1R,5R)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethanesulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 681805
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N2O3S/c1-16-2-8-20(9-3-16)25-10-11-26(23,24)22-14-18-6-7-19(15-22)21(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: PZAMXTJPWPVYCF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethanesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethanesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[2-(4-methylphenoxy)ethyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43057153
• LogD (pH = 7.4): 1.325577
• Log P: 2.419546
• 摩尔折射率: 103.391 cm^3
• 极化性: 41.36165 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6