1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylbenzenesulfonyl)propan-1-one

• ChemBase编号: 488952
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H30N2O3S/c1-16-2-8-20(9-3-16)27(25,26)11-10-21(24)23-14-18-6-7-19(15-23)22(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: VBTOOBIRFCZKOQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{3-[(4-methylphenyl)sulfonyl]propanoyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.47297
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28352132
• LogD (pH = 7.4): 1.4559588
• Log P: 2.0323536
• 摩尔折射率: 107.2329 cm^3
• 极化性: 42.56225 Å^3
• 极化表面积: 57.69 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: 2.6
• LOG S: -4.27
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6