[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 825004
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-2-24-9-11-25(12-10-24)14-19-15-26(16-20(19)17-27)13-18-7-8-23-22-6-4-3-5-21(18)22/h3-8,19-20,27H,2,9-17H2,1H3/t19-,20-/m1/s1
• InChIKey: MTLIOEXRNBMEDU-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.849329
• LogD (pH = 7.4): -1.9814167
• Log P: 1.3304707
• 摩尔折射率: 111.1915 cm^3
• 极化性: 44.683857 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.25
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6