(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-methylpiperazine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 500132
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4O/c1-23-8-10-24(11-9-23)22(27)26-15-17-6-7-20(26)16-25(14-17)21-12-18-4-2-3-5-19(18)13-21/h2-5,17,20-21H,6-16H2,1H3/t17-,20+/m0/s1
• InChIKey: HCFOKKOWQRNWAX-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-methylpiperazine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-methylpiperazine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-methyl-1-piperazinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8009346
• LogD (pH = 7.4): -0.031643387
• Log P: 1.9079856
• 摩尔折射率: 108.9984 cm^3
• 极化性: 42.122616 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 1