(3S,4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 647140
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)CC1=Cc2c(OC1)c(OC)ccc2)O
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-21-6-8-23(9-7-21)17-12-22(13-18(17)24)11-15-10-16-4-3-5-19(25-2)20(16)26-14-15/h3-5,10,17-18,24H,6-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: XLPGBYNUFUTXBI-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5954623
• LogD (pH = 7.4): -0.45863068
• Log P: 0.8140542
• 摩尔折射率: 103.374 cm^3
• 极化性: 40.30867 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.23
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4