1-[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 758243
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)[C@@H]2C[C@H](COc3cc4c(cc3)CCC4)CNC2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C22H33N3O2/c1-24(2)20-8-9-25(14-20)22(26)19-10-16(12-23-13-19)15-27-21-7-6-17-4-3-5-18(17)11-21/h6-7,11,16,19-20,23H,3-5,8-10,12-15H2,1-2H3/t16-,19+,20?/m0/s1
• InChIKey: FVWZFJBUNRTOJZ-VPSRXSMPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-3-piperidinyl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2950025
• LogD (pH = 7.4): -1.4400653
• Log P: 1.9550836
• 摩尔折射率: 108.5652 cm^3
• 极化性: 42.39088 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4