[(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 603126
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H29N3O3/c1-20-4-6-21(7-5-20)10-16-11-22(12-17(16)13-23)9-15-2-3-18-19(8-15)25-14-24-18/h2-3,8,16-17,23H,4-7,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: JCCZRUMJXDVHSF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.122977
• LogD (pH = 7.4): -1.785036
• Log P: 0.4392415
• 摩尔折射率: 98.2885 cm^3
• 极化性: 38.62802 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -0.64
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5